Simulation Techniques for Soft Matter Sciences (SS 2007)

From ICPWiki
Jump to navigation Jump to search

Basic information


Lecture (2 SWS) and Tutorials (2 SWS)
PD Dr. Christian Holm (Lecture) and Coworkers (Tutorials)
Course language
Time and Room
Lecture: Thu 12:00 - 14:00, Phys 1.114
Tutorials: will be discussed in first lecture


The course is intended for participants in the Master Program "Computational Science", but should also be useful for FIGSS students and for other interested science students.

Prerequisite knowledge: basic knowledge in classical mechanics, statistical mechanics, thermodynamics, electrodynamics, partial differential equations.


Introduction into Monte Carlo (MC) and Molecular Dynamics (MD) algorithms, suited for soft matter systems. Classical density functional approaches to charged systems, Poisson-Boltzmann functional and beyond, methods for long range interactions, discussion of best methodologies for the study of polymers, colloids, membranes, dipolar fluids, Advanced MD/MC strategies, error analysis. Random walks and diffusion, Scaling theory approaches, self-consistent field theory, Flory-Huggins theory, treatment of hydrodynamics, Lattice-Boltzmann algorithm.

The tutorial will consist of practical excercises on the computer, writing small programs, performing own simulations, etc.

Recommended literature


Lecture outline

19. April
Monte-Carlo integration/simulation (Simple vs. Importance sampling, Random walks (RW) and Self-avoiding random walks (SAW))
26. April
2D Ising model I (Phase transitions, Critical phenomena, Finite size scaling)
3. May
2D Ising model II (Reweighting, Cluster Algorithm)
10. May
Error Analysis (Binning, Jackknife, ...)
17. May
24. May
Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
31. May
Molecular Dynamics II
7. June
14. June
Long range interactions (Direct sum, Ewald summation, P3M, Fast Multipole method)


The lecture is accompanied by hands-on-tutorials which will be held in the computer room (Physics, 1.1??). The tutorials depend on each other, therefore continous attendance is expected.

The outline and additional resources can be found below.

The times for the tutorials will be scheduled in the first lecture.

Tutorial outline

Note: You will work on the project in the last two weeks of the semester.