Difference between revisions of "Simulation Methods in Physics II SS 2020"

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<!--{{Infobox| Possible exam dates: 
 
  
Monday 22.07.2019 between 10am-2pm, <br>
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{{Infobox| Please register for this course on CAMPUS, so that every student can get access to ILIAS. The course will be administered through ILIAS. }}
Tuesday 23.07.2019 between 10am-2pm, <br>
 
Tuesday 30.07.2019 between 11am-2pm, <br>
 
Wednesday 31.07.2019 between 10am-11am, <br>
 
<!--Tuesday 17.09.2019 between 1pm-2pm, <br-->
 
<!--Wednesday 18.09.2019 between 1pm-2pm, <br-->
 
<!--Wednesday 09.10.2019 between 12pm-2pm, <br-->
 
<!--Thursday  10.10.2019 between 10am-2pm, <br-->
 
Tuesday 15.10.2019 between 1pm-2pm, <br>
 
  
For you preferred date and time, send an e-mail to [[Maria Fyta]]. }}
 
-->
 
 
== Overview ==
 
== Overview ==
  
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;Location and Time
 
;Location and Time
:'''Lecture''': Thu, 11:30 - 13:00; ICP, Allmandring 3, Seminar Room (room 01.079)
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:'''Lecture''': Until further notice, lectures will be uploaded to ILIAS as videos
:'''Tutorials''': Thu 14:00 - 15:30; Thu 09:45-11:15 (extra tutoring time when the tutors will be partly available); Tutors: tba ; ICP, Allmandring 3, CIP-Pool (room 01.033)
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:'''Tutorials''': Thu 14:00 - 15:30; Until further notice, tutorials will be held online. Detailed information is available in ILIAS
  
 
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".
 
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".
  
These hands-on-tutorials will take place in the CIP-Pool of the ICP, Allmandring 3. They consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis.
+
Tutorials consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis.
 
The tutorials build on each other, therefore continuous attendance is expected.
 
The tutorials build on each other, therefore continuous attendance is expected.
  
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<!--
 
<font size="4">'''A script on the course material is now available, thanks to Larissa Dill {{Download|simmeth2_vorlesungsmitschrieb.pdf|Script}}.'''</font> -->
 
<font size="4">'''A script on the course material is now available, thanks to Larissa Dill {{Download|simmeth2_vorlesungsmitschrieb.pdf|Script}}.'''</font> -->
<!--
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{| class="wikitable"
 
{| class="wikitable"
 
|-valign="top"
 
|-valign="top"
 
!Date !! Subject || Resources
 
!Date !! Subject || Resources
 
|-  
 
|-  
| 11.04.2019 || Introduction/organization, electronic structure  ||  {{Download|simmethodsII_ss19_lecture1.pdf| Lecture Notes}}
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| 09.04.2020 || Introduction ||  <!-- {{Download|simmethodsII_ss19_lecture1.pdf| Lecture Notes}} -->
 
|-  
 
|-  
| 16.04.2019 || QM methods ingredients, Hartree approximations  || {{Download|simmethodsII_ss19_QMingred.pdf| QM ingredients}}, {{Download|simmethodsII_ss19_lecture1notes.pdf| Lecture Notes}}
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| 16.04.2020 ||   ||  
|-
 
| 18.04.2019 ||  Hartree-Fock (HF) and post HF methods  || {{Download|simmethodsII_ss19_lecture3.pdf| Lecture Notes}}
 
 
  |-  
 
  |-  
| 02.05.2019 || Moller-Plesset theory, Density Functional Theory (DFT)  || {{Download|simmethodsII_ss19_lecture4.pdf| Perturbation Theory-MPn}}, {{Download|simmethodsII_ss19_lecture4b.pdf| DFT}}
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| 23.04.2020 ||   ||
 
  |-  
 
  |-  
| 09.05.2019 || DFT (continued) || {{Download|simmethodsII_ss19_lecture5.pdf| Lecture Notes}}
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| 30.04.2020 ||   ||  
 +
|-
 +
| 07.05.2020 ||  ||
 
  |-  
 
  |-  
  | 16.05.2019 || TDDFT, <i>ab initio</i> MD  ||{{Download|simmethodsII_ss19_lecture6a.pdf| TDDFT}}, {{Download|simmethodsII_ss19_lecture6b.pdf| ab initio MD}}
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  | 14.05.2020 || ||  
|-
 
| 23.05.2019 ||  QM/MM, Classical water models  ||  {{Download|simmethodsII_ss19_lecture7a.pdf| QMMM}},  {{Download|simmethodsII_ss19_lecture7slides.pdf| explicit models}}, {{Download|simmethodsII_ss19_lecture7b.pdf| implicit models}}
 
 
|-  
 
|-  
| 30.05.2019 || '' Holiday (Christi Himmelfahrt)'' || ---
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| 21.05.2020 || '' Holiday (Christi Himmelfahrt)'' || ---
 
|-  
 
|-  
| 06.06.2019 ||  Polymer Models || {{Download|simmethodsII_ss19_lecture8.pdf| Lecture Notes}}
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| 28.05.2020 ||     ||  
 
  |-  
 
  |-  
| 13.06.2019 ||  '' Holiday (Pfingsten) ''  || ---
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| 04.06.2020 ||  '' Holiday (Pfingsten) ''  || ---
 
  |-
 
  |-
| 20.06.2018 ||  '' Holiday (Fronleichnam) '' || ---
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| 11.06.2020 ||  '' Holiday (Fronleichnam) '' || ---
 
|-  
 
|-  
| 27.06.2019 || Polymer dynamics, Flory theory, Poisson-Boltzmann theory || {{Download|simmethodsII_ss19_lecture9.pdf| Lecture Notes}}
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| 18.06.2020 || ||  
 
|-  
 
|-  
| 04.07.2019 || Hydrodynamic methods || {{Download|simmethodsII_ss19_lecture10.pdf | Lecture Notes}}
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| 25.06.2020 || ||  
 
|-  
 
|-  
| 11.07.2019 ||  Free energy methods || {{Download|simmethodsII_ss19_lecture11.pdf | Lecture Notes}}
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| 02.07.2020 ||  ||  
 
|-  
 
|-  
| 18.07.2019 || Particle interactions || {{Download|simmethodsII_ss19_lecture12.pdf| Lecture Notes}}, {{Download|simmethodsII_ss19_lecture12_slides.pdf| slides}}
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| 09.07.2020 || ||  
 +
|-
 +
| 16.07.2020 ||  ||  
 
|}
 
|}
-->
 
  
 
== Tutorials ==
 
== Tutorials ==
  
 
=== Location and Time ===
 
=== Location and Time ===
* The tutorials take place in the CIP-Pool on the first floor of the ICP (Room 01.033, Allmandring 3), Thu 14:00 - 15:30; Thu 09:45-11:15 (extra tutoring time when the tutors will be partly available) (Tutors: [[Maofeng Dou]] / [[Kartik Jain]] )
+
* The tutorials take place Thu 14:00 - 15:30. Tutors: [[Maofeng Dou]] / [[Christoph Lohrmann]]
  
 +
<!--
 
=== Worksheets ===
 
=== Worksheets ===
  
There will be in total 6 worksheets, which will be handed out every two weeks on Wednesdays at 14:00. The deadline for the solutions will be two weeks after on Wednesdays before 13:00.  
+
There will be in total 5 worksheets, which will be handed out every two weeks on Wednesdays at 14:00. The deadline for the solutions will be two weeks after on Wednesdays before 13:00.  
 
<b>The first worksheet will be uploaded on Wed. April 17th. The deadline will be Wed. May 1st. </b>
 
<b>The first worksheet will be uploaded on Wed. April 17th. The deadline will be Wed. May 1st. </b>
 
<!--
 
<!--
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* For the tutorials, you will get a [[ICP Unix Accounts for Students|personal account for the ICP machines]].
 
* For the tutorials, you will get a [[ICP Unix Accounts for Students|personal account for the ICP machines]].
* All material required for the tutorials can also be found on the ICP computers in the directory <code>/group/sm/2018</code>.
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* All material required for the tutorials can also be found on the ICP computers in the directory <code>/group/sm/2020</code>.
 
* For the reports, we have a nice {{Download|latex-template.tex|LaTeX template|txt}}.
 
* For the reports, we have a nice {{Download|latex-template.tex|LaTeX template|txt}}.
 +
<!--
 
* 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.
 
* 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.
 
* If you do the exercises in the CIP-Pool, all required software and tools are available.
 
* If you do the exercises in the CIP-Pool, all required software and tools are available.
 
+
-->
 
=== Hand-in-exercises ===
 
=== Hand-in-exercises ===
  
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* A written report (between 5 and 10 pages) has to be handed in for each worksheet. We recommend using LaTeX to prepare the report.
 
* A written report (between 5 and 10 pages) has to be handed in for each worksheet. We recommend using LaTeX to prepare the report.
 
* You have two weeks to prepare the report for each worksheet.
 
* You have two weeks to prepare the report for each worksheet.
* The report has to be sent to your tutor via email ([[Maofeng Dou]] or [[Kartik Jain]]).
+
* The report has to be sent to your tutor via email ([[Maofeng Dou]] or [[Christoph Lohrmann]]).
 
* 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.
 
* 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.
  

Latest revision as of 13:42, 20 April 2020

Overview

Type
Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)
Lecturers
Prof. Dr. Christian Holm
aplProf Dr. Maria Fyta
Course language
English
Location and Time
Lecture: Until further notice, lectures will be uploaded to ILIAS as videos
Tutorials: Thu 14:00 - 15:30; Until further notice, tutorials will be held online. Detailed information is available in ILIAS

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".

Tutorials consist of practical exercises at the computer, like small programming tasks, simulations, visualization and data analysis. The tutorials build on each other, therefore continuous attendance is expected.

Scope

The course intends to give an overview about modern simulation methods used in physics today. The stress of the lecture will be to introduce different 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.

Prerequisites

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.

Certificate Requirements

1. Obtaining 50% of the possible marks in the hand-in exercises.

The final grade will be determined from the final oral examination.

Oral Examination

Please email to Christian Holm or Maria Fyta in order to arrange a date for the oral examination.

Recommended literature

Useful online resources

  • Roethlisberger, Tavernelli, EPFL, Lausanne, 2015: [1]
  • Linux cheat sheet application_pdf.pnghere (53 KB)Info circle.png.
  • Density-functional-theory tight-binding (DFTB): Phil. Trans. R. Soc. A, 372(2011), 20120483. [2], Computational Materials Science 47 (2009) 237–253 [3]
  • "Ab Initio Molecular Dynamics: Theory and Implementation" in Modern Methods and Algorithms, NIC Series Vol 1. (2000) [4]
  • University Intranet: Quantentheorie der Molekuele (DE), Springer Spektrum 2015, [5]
  • 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.

Lecture

The lecture notes will be uploaded in due time after each lecture. In order to access these from outside the University or VPN (ask your tutor about this).

Date Subject Resources
09.04.2020 Introduction
16.04.2020
23.04.2020
30.04.2020
07.05.2020
14.05.2020
21.05.2020 Holiday (Christi Himmelfahrt) ---
28.05.2020
04.06.2020 Holiday (Pfingsten) ---
11.06.2020 Holiday (Fronleichnam) ---
18.06.2020
25.06.2020
02.07.2020
09.07.2020
16.07.2020

Tutorials

Location and Time


General Remarks

Hand-in-exercises

  • 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.
  • A written report (between 5 and 10 pages) has to be handed in for each worksheet. We recommend using LaTeX to prepare the report.
  • You have two weeks to prepare the report for each worksheet.
  • The report has to be sent to your tutor via email (Maofeng Dou or Christoph Lohrmann).
  • 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.

What happens in a tutorial

  • The tutorials take place every week.
  • You will receive the new worksheet on the days before the tutorial.
  • 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.
  • In the second tutorial after you received the worksheet, there is time to work on the exercises and to ask questions for the tutor.
  • You will have to hand in the reports on Monday after the second tutorial.
  • In the third tutorial after you received the worksheet, the solutions will be discussed:
    • The tutor will ask a team to present their solution.
    • The tutor will choose one of the members of the team to present each task.
    • This means that each team member should be able to present any task.
    • At the end of the term, everybody should have presented at least once.