Difference between revisions of "Simulation Methods in Physics II SS 2016"
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!Date !! Subject || Resources | !Date !! Subject || Resources | ||
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− | | | + | | 07.04.2016 || Introduction, Ab initio methods, Quantum mechanics, Hartree-Fock || <!--{{ DownloadExt|/teaching/2015-ss-sim_methods/lecture01_notes.pdf|Lecture Notes}}--> |
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− | | 14.04. | + | | 14.04.2016 || Density functional theory, Car-Parrinello MD || <!--{{|Lecture Notes}}--> |
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− | | 21.04. | + | | 21.04.2016 || Classical force fields, Atomistic simulations, Biomolecules || <!--{{|Lecture Notes}}--> |
|- | |- | ||
− | | 28. | + | | 28.04.2016 || Water models, Born model of solvation || <!--{{|Lecture Notes}}--> |
|- | |- | ||
− | | 05.05. | + | | 05.05.2016 || '' Holiday (Christi Himmelfahrt) '' || |
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− | | 12.05. | + | | 12.05.2016 || Coarse-grained models, simulations of macromolecules and soft matter || <!--{{|Lecture Notes}}--> |
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− | | 19.05. | + | | 19.05.2016 || '' Holiday (Pfingsten) '' || |
|- | |- | ||
− | | 26.05. | + | | 26.05.2016 || '' Holiday (Fronleichnam) '' || |
|- | |- | ||
− | | 02.06. | + | | 02.06.2016 || Long range interactions in periodic boundary conditions || <!--{{|Lecture Notes}}--> |
|- | |- | ||
− | | 09.06. | + | | 09.06.2016 || Poisson-Boltzmann theory, charged polymers I || <!--{{|Slides}}--> |
|- | |- | ||
− | | 16.06. | + | | 16.06.2016 || Poisson-Boltzmann theory, charged polymers II || <!--{{|Lecture Notes}}--> |
|- | |- | ||
− | | 23.06. | + | | 23.06.2016 || Hydrodynamic methods I Stokesian and Brownian Dynamics || <!--{{|Slides}}--> |
|- | |- | ||
− | | 30.06. | + | | 30.06.2016 || Hydrodynamic methods II Lattice-Boltzmann, DPD, MPCD || <!--{{|Lecture Notes}}--> |
|- | |- | ||
− | | 07.07. | + | | 07.07.2016 || Advanced MC/MD methods || <!--{{|Lecture Notes}}--> |
|- | |- | ||
− | | 14.07. | + | | 14.07.2016 || Free energy methods || <!--{{|Lecture Notes}}--> |
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Revision as of 12:53, 30 March 2016
Overview
- Type
- Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)
- Lecturer
- Prof. Dr. Christian Holm, JP Dr. Maria Fyta
- Course language
- English
- Location and Time
- Lecture: tba , Seminar Room (room 01.079)
- Tutorials: tba (Tutors: Dr. Frank Uhlig, Johannes Zeman; ICP, Allmandring 3, CIP-Pool (room 01.033)
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. 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. Attendance of the exercise classes
- 2. Obtaining 50% of the possible marks in each worksheet
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 in September or october for the oral examination.
Recommended literature
-
Daan Frenkel, Berend Smit.
Understanding Molecular Simulation: From Algorithms to Applications.
Part of Computational Science, volume 1. Edition 2.
Academic Press, San Diego, 2002. ISBN: 978-0-12-267351-1.
[DOI] -
Mike P. Allen, Dominik J. Tildesley.
Computer Simulation of Liquids.
Part of Oxford Science Publications. Edition 1.
Clarendon Press, Oxford, 1987.
-
D. C. Rapaport.
The Art of Molecular Dynamics Simulation.
Edition 2.
Cambridge University Press, 2004. ISBN: 9780511816581.
[DOI] -
D. P. Landau, K. Binder.
A guide to Monte Carlo Simulations in Statistical Physics.
Edition second edition.
Cambridge, 2005.
-
Michael Rubinstein, Ralph H. Colby.
Polymer Physics.
Oxford University Press, Oxford, UK, 2003.
-
M. E. J. Newman, G. T. Barkema.
Monte Carlo Methods in Statistical Physics.
Edition 2002 edition.
Oxford University Press, 1999.
-
Sauro Succi.
The lattice Boltzmann equation for fluid dynamics and beyond.
Oxford University Press, New York, USA, 2001. ISBN: 9780198503989.
[PDF] (13 MB) -
M. E. Tuckermann.
Statistical Mechanics: Theory and Molecular Simulation.
Oxfor University Press Oxford Graduate Texts, Oxford, 2010.
-
F. Martin, H. Zipse.
Charge Distribution in the Water Molecule - A Comparison of Methods.
Journal of Computational Chemistry 26(1):97–105, 2004.
-
E. Kaxiras.
Atomic and electronic structure of solids.
apud Cambridge, Cambridge, 2003.
-
Andrew Leach.
Molecular Modelling: Principles and Applications.
apud Pearson Education Ltd., 2001. ISBN: 978-0582382107.
Useful online resources
- Roethlisberger, Tavernarelli, EPFL, Lausanne, 2011: Introduction to electronic structure methods.
- E-Book: Kieron Burke et al.,University of California, 2007: E-Book: The ABC of DFT.
- Linux cheat sheet
here (53 KB)
.
- A good and freely available book about using Linux: Introduction to Linux by M. Garrels
- 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
Date | Subject | Resources |
---|---|---|
07.04.2016 | Introduction, Ab initio methods, Quantum mechanics, Hartree-Fock | |
14.04.2016 | Density functional theory, Car-Parrinello MD | |
21.04.2016 | Classical force fields, Atomistic simulations, Biomolecules | |
28.04.2016 | Water models, Born model of solvation | |
05.05.2016 | Holiday (Christi Himmelfahrt) | |
12.05.2016 | Coarse-grained models, simulations of macromolecules and soft matter | |
19.05.2016 | Holiday (Pfingsten) | |
26.05.2016 | Holiday (Fronleichnam) | |
02.06.2016 | Long range interactions in periodic boundary conditions | |
09.06.2016 | Poisson-Boltzmann theory, charged polymers I | |
16.06.2016 | Poisson-Boltzmann theory, charged polymers II | |
23.06.2016 | Hydrodynamic methods I Stokesian and Brownian Dynamics | |
30.06.2016 | Hydrodynamic methods II Lattice-Boltzmann, DPD, MPCD | |
07.07.2016 | Advanced MC/MD methods | |
14.07.2016 | Free energy methods |
Tutorials
Location and Time
- The tutorials take place in the CIP-Pool on the first floor of the ICP (Room 01.033, Allmandring 3), time tba