https://www2.icp.uni-stuttgart.de/~icp/mediawiki/api.php?action=feedcontributions&user=Ayazdan&feedformat=atomICPWiki - User contributions [en]2021-05-13T21:44:16ZUser contributionsMediaWiki 1.31.14https://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25734Biosystems topical meeting2021-05-10T14:12:59Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* Osmolytes<br />
* Solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* Ab initio (DFT) simulations<br />
* Polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
<br />
'''04.05.2021'''<br />
<br />
- Simon Gravelle: The use of molecular simulation to evaluate the transport of water through a porous salt crust<br />
<br />
- Azade Yazdan: Vibrational spectra and interaction energies of a C11-SAM and two capping molecules<br />
<br />
'''13.04.2021'''<br />
<br />
- Samuel Tovey: Formulation for including ion correlations in dynamics calculations<br />
<br />
- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems<br />
<br />
'''23.03.2021'''<br />
<br />
- Angel Diaz: Progress report on copper alloys<br />
<br />
'''02.03.2021'''<br />
<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
'''3.12.2019'''<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
'''12.11.2019'''<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Simulation_Methods_in_Physics_II_SS_2021&diff=25689Simulation Methods in Physics II SS 20212021-04-26T09:16:55Z<p>Ayazdan: </p>
<hr />
<div>{{Infobox| Please register for this course on CAMPUS, so that every student can get access to ILIAS. The course will be administered through ILIAS. }}<br />
<br />
== Overview ==<br />
<br />
;Type<br />
:Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)<br />
;Lecturers<br />
:Prof. Dr. [[Christian Holm]]<br />
:aplProf Dr. [[Maria Fyta]]<br />
;Tutors<br />
:Dr. [[Azade Yazdanyar]], [[Samuel Tovey]]<br />
;Course language<br />
:English<br />
<br />
;Location and Time<br />
:'''Lecture''': Lectures will be uploaded every week to ILIAS as videos<br />
:'''Tutorials''': TBA <!--Thu 14:00 - 15:30-->; Until further notice, tutorials will be held online. Detailed information is available in ILIAS<br />
<br />
The tutorials have their own title "Simulationsmethoden in der Praxis", as they can be attended independently of the lecture and are in fact part part of the Physics MSc module "Fortgeschrittene Simulationsmethoden" and not of the module containing the lecture "Simulation Methods in Physics II".<br />
<br />
Tutorials consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis.<br />
The tutorials build on each other, therefore continuous attendance is expected.<br />
<br />
=== Scope ===<br />
The course intends to give an overview about modern simulation methods<br />
used in physics today. The stress of the lecture will be to introduce different<br />
approaches to simulate a problem, hence we will not go too to deep into specific details but rather try to cover a broad range of methods. For an idea about the content look at the lecture schedule.<br />
<br />
=== Prerequisites ===<br />
We expect the participants to have basic knowledge in classical and statistical mechanics, thermodynamics, electrodynamics, and partial differential equations, as well as knowledge of a programming language. The knowledge of the previous course Simulation Methods I is expected.<br />
<br />
=== Certificate Requirements ===<br />
:1. Obtaining 50% of the possible marks in the hand-in exercises.<br />
<br />
The final grade will be determined from the final oral examination.<br />
<br />
=== Oral Examination ===<br />
<br />
'''Please email to [[Christian Holm]] or [[Maria Fyta]] in order to arrange a date for the oral examination.'''<br />
<br />
=== Recommended literature ===<br />
<bibentry>frenkel02b,allen87a,rapaport04a,landau05a,rubinstein03a,newman99a,thijssen07,succi01a,tuckerman10a,martin04a,kaxiras03a,leach01a</bibentry><br />
=== Useful online resources ===<br />
<br />
* Roethlisberger, Tavernelli, EPFL, Lausanne, 2015: [https://archive.org/details/Ursula_Rothlisberger_and_Ivano_Tavernelli__Introduction_to_Electronic_Structure_Methods/page/n0]<br />
<br />
* E-Book: Kieron Burke et al.,University of California, 2007: [http://dft.uci.edu/doc/g1.pdf E-Book: The ABC of DFT.]<br />
<br />
* Linux cheat sheet {{Download|Sim_Meth_I_T0_cheat_sheet_10_11.pdf|here}}.<br />
<br />
* A good and freely available book about using Linux: [http://writers.fultus.com/garrels/ebooks/Machtelt_Garrels_Introduction_to_Linux_3nd_Ed.pdf Introduction to Linux by M. Garrels]<br />
<br />
<!--* [http://t16web.lanl.gov/Kawano/gnuplot/index-e.html Not so frequently asked questions about GNUPLOT]--><br />
* [http://homepage.tudelft.nl/v9k6y/imsst/index.html Introduction to Molecular Simulation and Statistical Thermodynamics (pdf textbook from TU Delft)]<br />
<br />
* [http://tldp.org/LDP/abs/html/ A more detailed introduction to bash scripting]<br />
<br />
* [http://www6.cityu.edu.hk/ma/ws2011/notes_e.pdf Principles of Multiscale Modeling, Weinan E (2011)]<br />
<br />
* Density-functional-theory tight-binding (DFTB): Phil. Trans. R. Soc. A, 372(2011), 20120483. [http://rsta.royalsocietypublishing.org/content/372/2011/20120483], Computational Materials Science 47 (2009) 237–253 [http://www.sciencedirect.com/science/article/pii/S0927025609003036]<br />
<br />
* "Ab Initio Molecular Dynamics: Theory and Implementation" in Modern Methods and Algorithms, NIC Series Vol 1. (2000) [https://juser.fz-juelich.de/record/44687/files/NIC-Band-1.pdf]<br />
<br />
* University Intranet: Quantentheorie der Molekuele (DE), Springer Spektrum 2015, [https://link.springer.com/book/10.1007/978-3-658-09410-2]<br />
<br />
* Be careful when using Wikipedia as a resource. It may contain a lot of useful information, but also a lot of nonsense, because anyone can write it.<br />
<br />
== Lecture ==<br />
<br />
The lecture notes will be uploaded in due time after each lecture on the ILIAS course.<br />
<br />
{| class="wikitable"<br />
|-valign="top"<br />
!Date !! Subject || Resources<br />
|- <br />
| 22.04.2021 || Quantum-mechanical methods - Hartree/Hartree-Fock || <!-- {{Download|simmethodsII_ss19_lecture1.pdf| Lecture Notes}} --><br />
|- <br />
| 29.04.2021 || post Hartree-Fock methods, DFT (part 1) || <br />
|- <br />
| 06.05.2021 || DFT (part 2), TDDFT ||<br />
|- <br />
| 13.05.2021 || '' Holiday (Christi Himmelfahrt)'' || ---<br />
|-<br />
| 20.05.2021 || ab initio MD, QM/MM ||<br />
|- <br />
| 27.05.2021 || '' Holiday (Pfingsten) '' || ---<br />
|- <br />
| 03.06.2021 || '' Holiday (Fronleichnam) '' || --- <br />
|- <br />
| 10.06.2021 || classical water models, classical (pair)interactions/force-fields || <br />
|- <br />
| 17.06.2021 || Simulations of macromolecules and soft matter, polymer models || <br />
|-<br />
| 24.06.2021 || charged polymers, Poisson-Boltzmann || <br />
|- <br />
| 01.07.2021 || Hydrodynamic methods I (Brownian and Langevin Dynamics) || <br />
|- <br />
| 08.06.2021 || Hydrodynamic methods II (DPD, Lattice-Boltzmann) || <br />
|- <br />
| 15.07.2021 || Free energy methods || <br />
|- <br />
| 22.07.2021 || State-of-the art and novel approaches || <br />
|}<br />
<br />
== Tutorials ==<br />
<br />
=== Location and Time ===<br />
* The time and place of the tutorials will be announced.<br />
<br />
=== General Remarks ===<br />
<br />
* For the tutorials, you will get a [[ICP Unix Accounts for Students|personal account for the ICP machines]].<br />
* For the reports, we have a nice {{Download|latex-template.tex|LaTeX template|txt}}.<br />
<!--<br />
* You can do the exercises in the CIP-Pool when it is not [[CIP Pool Occupancy|occupied by another course]]. The pool is accessible on all days, except weekends and late evenings.<br />
* If you do the exercises in the CIP-Pool, all required software and tools are available.<br />
--><br />
=== Hand-in-exercises ===<br />
<br />
* The worksheets are to be solved in groups of two or three people. We will ''not'' accept hand-in-exercises that only have a single name on it.<br />
* A written report (between 5 and 10 pages) has to be handed in for each worksheet. We recommend using LaTeX to prepare the report.<br />
* You have two weeks to prepare the report for each worksheet.<br />
* The report has to be sent to your tutor via email ([[Azade Yazdanyar]] or [[Samuel Tovey]]).<br />
* Each task within the tutorial is assigned a given number of points. Each student should have 50 % of the points from each tutorial as a prerequisite for the oral examination.<br />
<br />
=== What happens in a tutorial ===<br />
<br />
* The tutorials take place every week.<br />
* You will receive the new worksheet on the days before the tutorial.<br />
* In the first tutorial after you received a worksheet, the solutions of the previous worksheet will be presented (see below) and the new worksheet will be discussed.<br />
* In the second tutorial after you received the worksheet, there is time to work on the exercises and to ask questions for the tutor.<br />
* You will have to hand in the reports on Monday after the second tutorial.<br />
* In the third tutorial after you received the worksheet, the solutions will be discussed:<br />
** The tutor will ask a team to present their solution.<br />
** The tutor will choose one of the members of the team to present each task.<br />
** ''This means that each team member should be able to present any task.''<br />
** At the end of the term, everybody should have presented at least once.<br />
<!--<br />
== Examination ==<br />
<br />
There is an oral examination at the end of the semester. All students having obtained 50% of the points from each tutorial are eligible to take the exam. The duration of the exam depends on the module this lecture is part of. Briefly,<br />
<br />
; BSc/MSc Physik, Modul "Simulationsmethoden in der Physik": 60 min exam (contents from both parts SMI + SMII will be examined)<br />
; International MSc Physics, Elective Module "Simulation Techniques in Physics II" (240918-005): 30 min exam (content only from SMII will be examined).<br />
; BSc/MSc SimTech, Modul "Simulationsmethoden in der Physik für SimTech II": 40 min (content from SMII will be examined).<br />
<br />
For additional information/modules, please contact us ([[Christian Holm]], [[Maria Fyta]]).</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25670Biosystems topical meeting2021-04-16T09:00:07Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* Osmolytes<br />
* Solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* Ab initio (DFT) simulations<br />
* Polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
<br />
'''13.04.2021'''<br />
<br />
- Samuel Tovey: Formulation for including ion correlations in dynamics calculations<br />
<br />
- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems<br />
<br />
'''23.03.2021'''<br />
<br />
- Angel Diaz: Progress report on copper alloys<br />
<br />
'''02.03.2021'''<br />
<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
'''3.12.2019'''<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
'''12.11.2019'''<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25662Biosystems topical meeting2021-04-13T11:19:09Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* osmolytes<br />
* solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* ab initio (DFT) simulations<br />
* polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
<br />
'''13.04.2021'''<br />
<br />
- Samuel Tovey: Formulation for including ion correlations in dynamics calculations<br />
<br />
- Takeshi Kobayashi: Free energy calculations of the catalyst in two- and three-phase systems<br />
<br />
'''23.03.2021'''<br />
<br />
- Angel Diaz: Progress report on copper alloys<br />
<br />
'''02.03.2021'''<br />
<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
'''3.12.2019'''<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
'''12.11.2019'''<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Simulation_Methods_in_Physics_II_SS_2021&diff=25648Simulation Methods in Physics II SS 20212021-03-24T16:31:11Z<p>Ayazdan: </p>
<hr />
<div>{{Infobox| Please register for this course on CAMPUS, so that every student can get access to ILIAS. The course will be administered through ILIAS. }}<br />
<br />
== Overview ==<br />
<br />
;Type<br />
:Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)<br />
;Lecturers<br />
:Prof. Dr. [[Christian Holm]]<br />
:aplProf Dr. [[Maria Fyta]]<br />
;Tutors<br />
:Dr. [[Azade Yazdanyar]], [[Samuel Tovey]]<br />
;Course language<br />
:English<br />
<br />
;Location and Time<br />
:'''Lecture''': Lectures will be uploaded every week to ILIAS as videos<br />
:'''Tutorials''': TBA <!--Thu 14:00 - 15:30-->; Until further notice, tutorials will be held online. Detailed information is available in ILIAS<br />
<br />
The tutorials have their own title "Simulationsmethoden in der Praxis", as they can be attended independently of the lecture and are in fact part part of the Physics MSc module "Fortgeschrittene Simulationsmethoden" and not of the module containing the lecture "Simulation Methods in Physics II".<br />
<br />
Tutorials consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis.<br />
The tutorials build on each other, therefore continuous attendance is expected.<br />
<br />
=== Scope ===<br />
The course intends to give an overview about modern simulation methods<br />
used in physics today. The stress of the lecture will be to introduce different<br />
approaches to simulate a problem, hence we will not go too to deep into specific details but rather try to cover a broad range of methods. For an idea about the content look at the lecture schedule.<br />
<br />
=== Prerequisites ===<br />
We expect the participants to have basic knowledge in classical and statistical mechanics, thermodynamics, electrodynamics, and partial differential equations, as well as knowledge of a programming language. The knowledge of the previous course Simulation Methods I is expected.<br />
<br />
=== Certificate Requirements ===<br />
:1. Obtaining 50% of the possible marks in the hand-in exercises.<br />
<br />
The final grade will be determined from the final oral examination.<br />
<br />
=== Oral Examination ===<br />
<br />
'''Please email to [[Christian Holm]] or [[Maria Fyta]] in order to arrange a date for the oral examination.'''<br />
<br />
=== Recommended literature ===<br />
<bibentry>frenkel02b,allen87a,rapaport04a,landau05a,rubinstein03a,newman99a,thijssen07,succi01a,tuckerman10a,martin04a,kaxiras03a,leach01a</bibentry><br />
=== Useful online resources ===<br />
<br />
* Roethlisberger, Tavernelli, EPFL, Lausanne, 2015: [https://archive.org/details/Ursula_Rothlisberger_and_Ivano_Tavernelli__Introduction_to_Electronic_Structure_Methods/page/n0]<br />
<br />
* E-Book: Kieron Burke et al.,University of California, 2007: [http://dft.uci.edu/doc/g1.pdf E-Book: The ABC of DFT.]<br />
<br />
* Linux cheat sheet {{Download|Sim_Meth_I_T0_cheat_sheet_10_11.pdf|here}}.<br />
<br />
* A good and freely available book about using Linux: [http://writers.fultus.com/garrels/ebooks/Machtelt_Garrels_Introduction_to_Linux_3nd_Ed.pdf Introduction to Linux by M. Garrels]<br />
<br />
<!--* [http://t16web.lanl.gov/Kawano/gnuplot/index-e.html Not so frequently asked questions about GNUPLOT]--><br />
* [http://homepage.tudelft.nl/v9k6y/imsst/index.html Introduction to Molecular Simulation and Statistical Thermodynamics (pdf textbook from TU Delft)]<br />
<br />
* [http://tldp.org/LDP/abs/html/ A more detailed introduction to bash scripting]<br />
<br />
* [http://www6.cityu.edu.hk/ma/ws2011/notes_e.pdf Principles of Multiscale Modeling, Weinan E (2011)]<br />
<br />
* Density-functional-theory tight-binding (DFTB): Phil. Trans. R. Soc. A, 372(2011), 20120483. [http://rsta.royalsocietypublishing.org/content/372/2011/20120483], Computational Materials Science 47 (2009) 237–253 [http://www.sciencedirect.com/science/article/pii/S0927025609003036]<br />
<br />
* "Ab Initio Molecular Dynamics: Theory and Implementation" in Modern Methods and Algorithms, NIC Series Vol 1. (2000) [https://juser.fz-juelich.de/record/44687/files/NIC-Band-1.pdf]<br />
<br />
* University Intranet: Quantentheorie der Molekuele (DE), Springer Spektrum 2015, [https://link.springer.com/book/10.1007/978-3-658-09410-2]<br />
<br />
* Be careful when using Wikipedia as a resource. It may contain a lot of useful information, but also a lot of nonsense, because anyone can write it.<br />
<br />
== Lecture ==<br />
<br />
The lecture notes will be uploaded in due time after each lecture on the ILIAS course.<br />
<br />
{| class="wikitable"<br />
|-valign="top"<br />
!Date !! Subject || Resources<br />
|- <br />
| 22.04.2021 || Quantum-mechanical methods - Hartree/Hartree-Fock || <!-- {{Download|simmethodsII_ss19_lecture1.pdf| Lecture Notes}} --><br />
|- <br />
| 29.04.2021 || post Hartree-Fock methods, DFT (part 1) || <br />
|- <br />
| 06.05.2021 || DFT (part 2), TDDFT ||<br />
|- <br />
| 13.05.2021 || '' Holiday (Christi Himmelfahrt)'' || ---<br />
|-<br />
| 20.05.2021 || ab initio MD, QM/MM ||<br />
|- <br />
| 27.05.2021 || '' Holiday (Pfingsten) '' || ---<br />
|- <br />
| 03.06.2021 || '' Holiday (Fronleichnam) '' || --- <br />
|- <br />
| 10.06.2021 || classical water models, classical (pair)interactions/force-fields || <br />
|- <br />
| 17.06.2021 || Simulations of macromolecules and soft matter, polymer models || <br />
|-<br />
| 24.06.2021 || charged polymers, Poisson-Boltzmann || <br />
|- <br />
| 01.07.2021 || Hydrodynamic methods I (Brownian and Langevin Dynamics) || <br />
|- <br />
| 08.06.2021 || Hydrodynamic methods II (DPD, Lattice-Boltzmann) || <br />
|- <br />
| 15.07.2021 || Free energy methods || <br />
|- <br />
| 22.07.2021 || State-of-the art and novel approaches || <br />
|}<br />
<br />
== Tutorials ==<br />
<br />
=== Location and Time ===<br />
* The time and place of the tutorials will be announced.<br />
<br />
=== General Remarks ===<br />
<br />
* For the tutorials, you will get a [[ICP Unix Accounts for Students|personal account for the ICP machines]].<br />
* All material required for the tutorials can also be found on the ICP computers in the directory <code>/group/sm/2020</code>.<br />
* For the reports, we have a nice {{Download|latex-template.tex|LaTeX template|txt}}.<br />
<!--<br />
* You can do the exercises in the CIP-Pool when it is not [[CIP Pool Occupancy|occupied by another course]]. The pool is accessible on all days, except weekends and late evenings.<br />
* If you do the exercises in the CIP-Pool, all required software and tools are available.<br />
--><br />
=== Hand-in-exercises ===<br />
<br />
* The worksheets are to be solved in groups of two or three people. We will ''not'' accept hand-in-exercises that only have a single name on it.<br />
* A written report (between 5 and 10 pages) has to be handed in for each worksheet. We recommend using LaTeX to prepare the report.<br />
* You have two weeks to prepare the report for each worksheet.<br />
* The report has to be sent to your tutor via email ([[Azade Yazdanyar]] or [[Samuel Tovey]]).<br />
* Each task within the tutorial is assigned a given number of points. Each student should have 50 % of the points from each tutorial as a prerequisite for the oral examination.<br />
<br />
=== What happens in a tutorial ===<br />
<br />
* The tutorials take place every week.<br />
* You will receive the new worksheet on the days before the tutorial.<br />
* In the first tutorial after you received a worksheet, the solutions of the previous worksheet will be presented (see below) and the new worksheet will be discussed.<br />
* In the second tutorial after you received the worksheet, there is time to work on the exercises and to ask questions for the tutor.<br />
* You will have to hand in the reports on Monday after the second tutorial.<br />
* In the third tutorial after you received the worksheet, the solutions will be discussed:<br />
** The tutor will ask a team to present their solution.<br />
** The tutor will choose one of the members of the team to present each task.<br />
** ''This means that each team member should be able to present any task.''<br />
** At the end of the term, everybody should have presented at least once.<br />
<!--<br />
== Examination ==<br />
<br />
There is an oral examination at the end of the semester. All students having obtained 50% of the points from each tutorial are eligible to take the exam. The duration of the exam depends on the module this lecture is part of. Briefly,<br />
<br />
; BSc/MSc Physik, Modul "Simulationsmethoden in der Physik": 60 min exam (contents from both parts SMI + SMII will be examined)<br />
; International MSc Physics, Elective Module "Simulation Techniques in Physics II" (240918-005): 30 min exam (content only from SMII will be examined).<br />
; BSc/MSc SimTech, Modul "Simulationsmethoden in der Physik für SimTech II": 40 min (content from SMII will be examined).<br />
<br />
For additional information/modules, please contact us ([[Christian Holm]], [[Maria Fyta]]).</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25641Biosystems topical meeting2021-03-23T22:11:43Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* osmolytes<br />
* solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* ab initio (DFT) simulations<br />
* polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
<br />
'''23.03.2021'''<br />
<br />
- Angel Diaz: Progress report on copper alloys<br />
<br />
'''02.03.2021'''<br />
<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
'''3.12.2019'''<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
'''12.11.2019'''<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25640Biosystems topical meeting2021-03-23T22:11:27Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* osmolytes<br />
* solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* ab initio (DFT) simulations<br />
* polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
<br />
'''23.03.2021'''<br />
- Angel Dian: Progress report on copper alloys<br />
<br />
'''02.03.2021'''<br />
<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
'''3.12.2019'''<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
'''12.11.2019'''<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25639Biosystems topical meeting2021-03-23T22:11:15Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* osmolytes<br />
* solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* ab initio (DFT) simulations<br />
* polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
'''23.03.2021'''<br />
- Angel Dian: Progress report on copper alloys<br />
<br />
'''02.03.2021'''<br />
<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
'''3.12.2019'''<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
'''12.11.2019'''<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25592Biosystems topical meeting2021-03-03T08:53:46Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* osmolytes<br />
* solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* ab initio (DFT) simulations<br />
* polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
<br />
'''02.03.2021'''<br />
<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
'''3.12.2019'''<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
'''12.11.2019'''<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Biosystems_topical_meeting&diff=25591Biosystems topical meeting2021-03-03T08:53:16Z<p>Ayazdan: </p>
<hr />
<div>As the name suggests, in this topical meeting we discuss biologically relevant systems in solution.<br />
Examples:<br />
<br />
* DNA<br />
* osmolytes<br />
* solvent mixtures<br />
<br />
We will also discuss methodological approaches, e.g.,<br />
<br />
* ab initio (DFT) simulations<br />
* polarizable and reactive force fields<br />
<br />
usefulness, applicability, and validity for the investigated problems. <br />
<br />
If you have thought about using a certain method or heard something about a new method that could be useful to you or others, then you are most welcome to share in this meeting.<br />
<br />
'''Topics of meeting:'''<br />
<br />
02.03.2021<br />
- Henrik Jager: Update on his master thesis on thermodynamics integration<br />
- Takeshi Kobayashi: Surface tension calculations of the Heptane-IL interface<br />
<br />
3.12.2019<br />
<br />
Maofeng Dou : Find universal descriptors for binding energy estimation in Li-ion and Li-metal battery.<br />
https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.028304<br />
<br />
Maofeng Dou : Graph dynamical network for atomic scale dynamic.<br />
https://www.nature.com/articles/s41467-019-10663-6<br />
<br />
12.11.2019<br />
<br />
Johannes Zeeman : New results on the long range screening in concentrated electrolytes.</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25545Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:38:11Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem, electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* ''Ab initio'' MD<br />
* Strengths and limitations of DFT and AIMD<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25544Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:37:50Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem, electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* "Ab initio" MD<br />
* Strengths and limitations of DFT and AIMD<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25543Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:35:55Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25542Hauptseminar Porous Media SS 2021/ab initio MD2021-02-10T07:30:24Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allows us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexity, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
burke07a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25530Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T11:12:29Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
burke07a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25529Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T11:12:19Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
burke07a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25528Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T11:00:56Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25527Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T10:55:17Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
capelle06a<br />
rappoport09a<br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25525Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T08:41:26Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<bibentry pdflink="yes"><br />
becke14a<br />
segall02a<br />
argaman00a<br />
tuckerman02b<br />
capelle06a<br />
rappoport09a<br />
jensen06a<br />
leach01a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25524Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:52:07Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
* THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
* Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
* Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
<br />
<br />
<br />
<bibentry pdflink="yes"><br />
jensen06a<br />
leach01a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25523Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:48:58Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
* THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
* Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
* Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd<br />
<br />
<br />
<br />
<bibentry pdflink="yes"><br />
jensen06a<br />
</bibentry></div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25522Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:48:07Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
* THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
* Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
* Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25521Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:32:46Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
THE JOURNAL OF CHEMICAL PHYSICS 140, 18A301 (2014), Perspective: Fifty years of density-functional theory in chemical physics, Axel D. Beckea)<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
<br />
<br />
J. Phys.: Condens. Matter 14 (2002) 2717–2744 PII: S0953-8984(02)32831-5, First-principles simulation: ideas, illustrations and the CASTEP code, M D Segall1,2, Philip J D Lindan3,7, M J Probert4, C J Pickard1, P J Hasnip5, S J Clark6 and M C Payne1<br />
<br />
<br />
Density functional theory: An introduction, Nathan Argaman, and Guy Makov, : American Journal of Physics 68, 69 (2000); doi: 10.1119/1.19375<br />
<br />
Ab initio molecular dynamics: basic concepts, current trends and novel applications, Mark E Tuckerman 2002 J. Phys.: Condens. Matter 14 R1297<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25520Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:26:32Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ''ab initio'' MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25519Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:25:30Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. Due to its complexities, Schrödinger's equation can only be analytically solved for very simple systems or with rigorous simplifications. <br />
<br />
We will then discuss the foundations of DFT, first introduced by Hohenberg, Kohn and Sham. DFT uses the electron density to describe the energy state of the system, and is much simpler to obtain than the many-body wavefunction.<br />
<br />
A development on DFT was to generalize it further for dynamic systems. Therefore, one can use first-principles electronic structure methods 'on the fly' to obtain the forces, and couple it with a time-step evolution formulation. There exist various approaches to ab initio MD (AIMD), such as the Born-Oppenheimer MD, Ehrenfest dynamics, and the Car-Parrinello MD. These topics will be marginally presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25518Hauptseminar Porous Media SS 2021/ab initio MD2021-02-09T07:23:27Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25514Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:43:28Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25513Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:30:43Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and Schrödinger's equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25512Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:30:19Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due to the complexities of Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. To adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25511Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:28:27Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due the complexities of the Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger's equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25510Hauptseminar Porous Media SS 2021/ab initio MD2021-02-07T10:27:31Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
Due the complexities of the Schrödinger's equation, it can only be analytically solved for very simple systems or with rigorous simplifications, for example, the time-independent solution. DFT, on the other hand, uses the electron density to describe the energy state of the system, and is much simpler to obtain than the wavefunction.<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25506Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:57:56Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25505Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:57:30Z<p>Ayazdan: /* Literature */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
* Understanding Molecular Simulation: From Algorithms to Applications, B. Smit and D. Frenkel<br />
* Computer simulation of liquids, M.P. Allen and D.J. Tildesley, Oxford Science Publications<br />
* Molecular Modelling: Principles and Applications, A. Leach<br />
* A bird's-eye view of density-functional theory, K. Capelle, 2002<br />
* The ABC of DFT, K. Burke et al., https://dft.uci.edu/doc/g1.pdf<br />
* Self-Consistent Equations Including Exchange and Correlation Effects, W. Kohn and L.J. Sham, Phys. Rev. (140), A1133 (1965), DOI:https://doi.org/10.1103/PhysRev.140.A1133<br />
* Approximate Density Functionals: Which Should I Choose?, D. Rappoport, N.R.M. Crawford, F. Furche, K. and Burke, 2009, In Encyclopedia of Inorganic Chemistry (eds R.B. King, R.H. Crabtree, C.M. Lukehart, D.A. Atwood and R.A. Scott), https://doi.org/10.1002/0470862106.ia615<br />
* Introduction to Computational Chemistry, F. Jensen, Wiley & Sons Ltd</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25504Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:32:16Z<p>Ayazdan: </p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
* The Hohenberg-Kohn density functional theory<br />
* The Kohn-Sham ansatz<br />
* The Born-Oppenheimer approximation<br />
* Exchange-correlation functionals<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25503Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:29:57Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
<br />
== Main points to be discussed ==<br />
* The many-body problem<br />
* The electronic structure and the Schrödinger equation<br />
<br />
* The Hohenberg-Kohn density functional theory<br />
<br />
* The Kohn-Sham ansatz<br />
<br />
* The Born-Oppenheimer approximation<br />
<br />
* Exchange-correlation functionals<br />
<br />
* Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25502Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:28:48Z<p>Ayazdan: /* Main points to be discussed */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
<br />
== Main points to be discussed ==<br />
- The many-body problem<br />
<br />
- The electronic structure and the Schrödinger equation<br />
<br />
- The Hohenberg-Kohn density functional theory<br />
<br />
- The Kohn-Sham ansatz<br />
<br />
- The Born-Oppenheimer approximation<br />
<br />
- Exchange-correlation functionals<br />
<br />
- Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25501Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:28:24Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
<br />
<br />
== Main points to be discussed ==<br />
- The many-body problem<br />
- The electronic structure and the Schrödinger equation<br />
- The Hohenberg-Kohn density functional theory<br />
- The Kohn-Sham ansatz<br />
- The Born-Oppenheimer approximation<br />
- Exchange-correlation functionals<br />
- Performance, accuracy and challenges<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25500Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:13:30Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25499Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:13:22Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented.<br />
<br />
<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdanhttps://www2.icp.uni-stuttgart.de/~icp/mediawiki/index.php?title=Hauptseminar_Porous_Media_SS_2021/ab_initio_MD&diff=25498Hauptseminar Porous Media SS 2021/ab initio MD2021-02-05T19:13:04Z<p>Ayazdan: /* Contents */</p>
<hr />
<div>{{Seminartopic<br />
|number=1<br />
|topic=Density functional theory based MD<br />
|speaker= TBD<br />
|date=TBA<br />
|time=TBA<br />
|tutor=[[Azade Yazdanyar]]<br />
|handout=<br />
}}<br />
<br />
== Contents ==<br />
<br />
TBA<br />
<br />
<br />
In this topic, we aim to introduce the fundamentals of Density Functional Theory (DFT), which allow us to understand the electronic structure of matter. We will start by discussing the Schrödinger equation. The underlying schemes such as Hohenberg-Kohn and Kohn-Sham, the Born-Oppenheimer approximation and the development of various exchange-correlation functionals will be presented\n<br />
This is the first talk from a three-part series. In order to adhere to a consistent theme, the discussion will mainly revolve around the potential energy surface.<br />
<br />
== Literature ==<br />
<br />
TBA</div>Ayazdan