Simulationsmethoden I
Overview
 Type
 Lecture (2 SWS) and Tutorials (2 SWS)
 The course will take place during the first 6 weeks of the semester with 4 hours per week lectures, and 4 hours tutorial
 Lecturer
 Prof. Dr. Christian Holm (Lecture) and Joan Josep Cerdà, Fatemeh Tabatabaei, Nadezhda Gribova (Tutorials)
 Course language
 Deutsch oder English, wie gewünscht
 Time and Room
 Lecture times: Mo:11:3013:00 Thu: 9:45 11:15
Tutorials: will be fixed during first week
The course will give an introduction to the computational tools that are used in soft matter science, like MonteCarlo (MC) and Molecular dynamics (MD) simulations (on and offlattice), PoissonBoltzmann theory (and extensions).
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++).
Lecture and tutorials
The lecture is accompanied by handsontutorials which will be held in the ICP CIP pool. They consist of practical excercises at the computer, like small programming tasks, simulations, visualisation and data analysis.
The tutorials build on each other, therefore continous attendance is expected.
The dates of the tutorials will be scheduled in the first lecture.
Lecture
Date  Subject 

20.4.  Vorbesprechung 
23.4.  MonteCarlo integration/simulation (Simple vs. Importance sampling)
Look at Zuse's Z3 computer from 1941: Z3 and read something about the first big US computer at Los Alamos Evolving from Calculators to Computers 
27.4.  2D Random walks (RW) and Selfavoiding random walks (SAW)Ising model I (Phase transitions, Critical phenomena, Finite size scaling) 
30.4.  2D Ising model II (Reweighting, Cluster Algorithm) 
4.5.  Error Analysis (Binning, Jackknife, ...)

7.5.  Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields) 
11.5.  Molecular Dynamics II

14.5.  Long range interactions (Direct sum, Ewald summation, P3M, Fast Multipole method)
This pdf file long_range_lecture.pdf (216 KB) contains surely too many details, but I will walk you through in class. In case you like to have some more background material, here is a review article by A. Arnold and me about this topic (arnold05a.pdf (file does not exist!)) 
14.5.  Continuation of long range lecture, beginning of How to simulate Polymers and Polyelectrolytes. 
18.5.  Continuation on How to simulate Polymers and Polyelectrolytes and background of PoissonBoltzmann Theory. 
25.5.  Introduction to the Project work: charged infinite rods in ionic solutioncomparison to PB theory. CompMethods.pdf (1.65 MB)
A good background reading is the thesis of M. Deserno thesis_deserno.pdf (3.57 MB) 
28.5.  last lecture of Simulationsmethoden I

Recommended literature

Daan Frenkel and Berend Smit.
"Understanding Molecular Simulation".
Academic Press, San Diego, 2002.
[DOI] 
Mike P. Allen and Dominik J. Tildesley.
"Computer Simulation of Liquids".
Oxford Science Publications, Clarendon Press, Oxford, 1987.

Rapaport, D. C..
"The Art of Molecular Dynamics Simulation".
Cambridge University Press, 2004.
[DOI] 
D. P. Landau and K. Binder.
"A guide to Monte Carlo Simulations in Statistical Physics".
Cambridge, 2005.

M. E. J. Newman and G. T. Barkema.
"Monte Carlo Methods in Statistical Physics".
Oxford University Press, 1999.