Simulation Methods in Physics II SS 2013
The following dates and times have been scheduled for the oral exams.Please send an e-mail (Maria Fyta, Jens Smiatek) noting your preference. We will send an e-mail back confirming (or not) the date.
Thu. Sep 19: 10:00, 11:00, 13:00, and 14:00
- Lecture (2 SWS) and Tutorials "Simulationsmethoden in der Praxis" (2 SWS)
- JP. Dr. Maria Fyta, (Lecture); Dr. Jens Smiatek(Tutorials)
- Course language
NO lecture on 11.07.The lecture on 18.07 will start earlier at 11am.
- Time: Thursdays, 11:30 - 13:00, ICP, Allmandring 3, Seminarroom 1
Exception: the lecture of 02.05 will NOT take place that day, but on 30.04 at 08:30-10:00.
- Time: Tuesdays, 08:00-10:00, ICP, Allmandring 3, CIP-Pool
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 that contains the lecture "Simulation Methods in Physics II".
The lecture is accompanied by hands-on-tutorials which 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.
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.
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.
- 1. Attendance of the exercise classes
- 2. Obtaining 50% of the possible marks in the hand-in exercises
There will be a final grade for the Module "Simulation Methods" (this module consists of both lectures, Sim I plus Sim II) determined at the end of lecture Simulation Methods II.
The final grade will be determined in the following way: There will be an oral examination performed at (or after) the end of the course Simulation Methods II (SS 2012).
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.
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.
Cambridge University Press, 2004. ISBN: 9780511816581.
D. P. Landau, K. Binder.
A guide to Monte Carlo Simulations in Statistical Physics.
Edition second edition.
M. E. J. Newman, G. T. Barkema.
Monte Carlo Methods in Statistical Physics.
Edition 2002 edition.
Oxford University Press, 1999.
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.
Martin O. Steinhauser, Kai Grass, Elmar Strassburger, Alexander Blumen.
Impact failure of granular materials – Non-equilibrium multiscale simulations and high-speed experiments.
International Journal of Plasticity XXX:XXX, 2008.
[PDF] (5.2 MB)
F. Martin, H. Zipse.
Charge Distribution in the Water Molecule - A Comparison of Methods.
Journal of Computational Chemistry 26(1):97–105, 2004.
Atomic and electronic structure of solids.
apud Cambridge, Cambridge, 2003.
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.
To access lecture notes from outside the University or VPN, use the password which you obtained last semester. If you do not know it, ask the tutor or your friends in the course.
A script on the course material is now available, thanks to Larissa Dill Script (670 KB).
Date Subject Resources 11.04.2013 Introduction, electronic stucture Lecture Notes (3.19 MB) 18.04.2013 Elements of quantum mechanics, Hartree and Hartree-Fock approximations Lecture Notes (3.22 MB) 25.04.2013 Density functional theory (DFT), functionals, pseudopotentials, elements of solid state physics Lecture Notes (5.51 MB) 30.04.2013 Time-dependent density functional theory, post-Hartree-Fock methods Lecture Notes (5.12 MB) 09.05.2013 Holiday (Christi Himmelfahrt) 16.05.2013 QM forces, energy minimization, CPMD, quantum Monte Carlo, QM/MM, tight-binding Lecture Notes (7.41 MB) 23.05.2013 Holiday (Pfingsten) 30.05.2013 Holiday (Fronleichnam) 06.06.2013 Classical force fields, explicit water models Lecture Notes 1 (3.1 MB), Lecture Notes 2 (2.11 MB) 13.06.2013 Implicit solvent models Lecture Notes (4.71 MB) 20.06.2013 MD simulations of biomolecules, force fields Lecture Notes (5.91 MB) 27.06.2013 Hydrodynamic methods: Brownian Dynamics, DPD, Lattice-Boltzmann Lecture Notes (4.66 MB) 04.07.2013 Interatomic potentials Lecture Notes (4 MB) 11.07.2013 Cancelled  18.07.2013 EAM, coarse-graining and nuggets on multiscale simulations Lecture Notes 1 (2.04 MB), Lecture Notes 2 (5.96 MB)
- The tutorials will take place on Tuesdays between 8-10 am in the ICP CIP-Pool.
- New worksheets are handed out every two weeks. The first worksheet will be handed out on Thu. 18.04. The following week is dedicated to working on problems related to the last worksheet. Homework in the form of a report should be sent to Jens Smiatek before the next worksheet will be handed out. The two-week cycle ends with the discussion of results of the previous worksheet and handing out a new one.
- Worksheet 1 (zip-File with SIESTA input files and attachments) Quantum mechanical approaches - Hückel approximation and DFT methods
- Worksheet 2 (zip-File with si.fdf) Properties of fermions and Density functional theory
- Worksheet 3 (zip-File with water topology and input files for GROMACS) Diffusion processes and atomistic water model properties
- Worksheet 4 (zip-File with input files) All-atom Molecular Dynamics simulations of the alanine dipeptide
- Worksheet 5 (zip-File with script files for ESPResSo) Coarse-grained simulations with ESPResSo
Depending on the module that this lecture is part of, there are differences on how to get the credits for the module:
- BSc/MSc Physik, Modul "Simulationsmethoden in der Physik" (36010) and Erasmus Mundus International Master FUSION-EP
- Obtain 50% of the possible points in the hands-in excercises of this lecture as well as for the first part of the lecture as a prerequisite for the examination (USL-V)
- 60 min of oral examination (PL)
- After the lecture (i.e. Summer 2013)
- Contents: both lectures and the excercises of "Simulation Methods in Physics I"
- International MSc Physics, Elective Module "Simulation Techniques in Physics II" (240918-005)
- Obtain 50% of the possible points in the hands-in excercises of this lecture as a prerequisite for the examination
- 30 min of oral examination (PL) about the lecture and the excercises
- BSc/MSc SimTech, Modul "Simulationsmethoden in der Physik für SimTech II" (?????)
- Obtain 50% of the possible points in the hands-in excercises of this lecture as a prerequisite for the examination (USL-V)
- 40 min of oral examination (PL) about the lecture and the excercises
- MSc Chemie, Modul "Simulationsmethoden in der Physik für Chemiker II" (?????)
- The marks for the module are the marks obtained in the excercises (BSL)