Simulationsmethoden II SS2010

Simulationsmethoden in der Physik II: Simulation Methods in Physics II

Type

Lecture (2 SWS) and Tutorials (1 SWS)

Lecturer

Prof. Dr. Christian Holm (Lecture) and Joan Josep Cerdà, Nadezhda Gribova (Tutorials)

Course language

English or German, depending on audience

Time and Room

Lecture times: Monday, 11:30 a.m.-1 p.m., Room V27.03

Tutorial times: Wednesday, 3:30 p.m.-5:30 p.m., Room U 108 (Pfaffenwaldring 27)

The lecture is accompanied by hands-on-tutorials which will take place in the CIP-Pool of the ICP, Pfaffenwaldring 27, U 108. 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 solutions to the worksheet will be handed in and graded,

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. In more detail, the lecture will consist of:

1. Biomolecular Simulation Approaches

2. Coarse Graining Strategies for Soft Matter

3. Efficient Methods for Treating Long Range Interactions

4. Free Energy Calculations

5. Advanced Monte Carlo Methods

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 (preferably C or C++). The successful attendence of the previous course Simulation methods I is required, since we will build up the lecture on previously gained knowledge.

Certificate Requirements:

The final mark consists :

1. 50% of the marks for the hand-in exercises for both parts of the course (Simulation Methods in Physics I and II)

2. 50% of the mark at the oral exam in the end of the course.

Lecture

Date	Subject
19.04.10
26.04.10
03.05.10
10.05.10
17.05.10
31.05.10
07.06.10
14.06.10
21.06.10
28.06.10
05.07.10
12.07.10
19.07.10

Tutorials (U 108)

Date	Subject
21.04/28.04	Error Analysis.
05.05/12.05	Atomistic simulations using GROMACS package. Water models.
19.05/02.06	Introduction to ESPResSo package. Simulation of a polymer.
16.06/23.06	Simulation of a charged rod.
30.06/07.07	Lattice Bolzmann.
14.07/21.07	Advanced MD.

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.
  
• M. E. J. Newman, G. T. Barkema.
  Monte Carlo Methods in Statistical Physics.
  Edition 2002 edition.
  Oxford University Press, 1999.
  
• H. J. Limbach, A. Arnold, B. A. Mann, C. Holm.
  ESPResSo – An Extensible Simulation Package for Research on Soft Matter Systems.
  Computer Physics Communications 174(9):704–727, 2006.
  [PDF] (318 KB) [DOI]

Available E-Books

D.P. Landau and K. Binder.

"A guide to Monte Carlo Simulations in Statistical Physics"