Simulation Techniques for Soft Matter Sciences (SS 2007)
Basic information
Overview
- Type
- Lecture (2 SWS) and Tutorials (2 SWS)
- Lecturer
- PD Dr. Christian Holm (Lecture) and Coworkers (Tutorials)
- Course language
- English
- Time and Room
- Lecture: Thu 12:00 - 14:00, Phys 1.114
Tutorials: will be discussed in first lecture
Prerequisites
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.
Contents
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
<bibcite>frenkel02b,allen87a</bibcite>
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
- Holiday
- 24. May
- Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
- 31. May
- Molecular Dynamics II
- 7. June
- Holiday
- 14. June
- Long range interactions (Direct sum, Ewald summation, P3M, Fast Multipole method)
Tutorials
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
- Introduction by Kai Grass
- Random walks by Kai Grass
- Monte Carlo: The Ising model I by Marcello Sega
- Monte Carlo: The Ising model II by Marcello Sega
- Error analysis by Joan Jose Cerdà
- Molecular Dynamics: The Lennard-Jones liquid by Qiao Baofu
- Long range forces: Direct sum vs. Ewald summation by Joan Jose Cerdà
- ESPResSo: A flexible Molecular Dynamics software package by Mehmet Suzen
- VMD: A tool for visualizing simulation data by Olaf Lenz
- Simulating polymers by Qiao Baofu
- Project: Charged systems by Olaf Lenz and Mehmet Suzen
Note: You will work on the project in the last two weeks of the semester.