Difference between revisions of "Simulation Techniques for Soft Matter Sciences (SS 2007)"

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== Lecture outline ==
 
== Lecture outline ==
;19. April
+
{| cellpadding="7px"
: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)
+
!Date !! Subject
;3. May
+
|-
:2D Ising model II (Reweighting, Cluster Algorithm)
+
 
;10. May
+
| 19.4.
:Error Analysis (Binning, Jackknife, ...)
+
| Monte-Carlo integration/simulation (Simple vs. Importance sampling, Random walks (RW) and Self-avoiding random walks (SAW))
;17. May
+
|-
:'''Holiday'''
+
 
;24. May
+
| 26.4.
:Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
+
| 2D Ising model I (Phase transitions, Critical phenomena, Finite size scaling)
;31. May
+
|-
:Molecular Dynamics II
+
 
;7. June
+
| 3.5.
:'''Holiday'''
+
| 2D Ising model II (Reweighting, Cluster Algorithm)
;14. June
+
|-
:Long range interactions (Direct sum, Ewald summation, P3M, Fast Multipole method)
+
 
 +
| 10.5.
 +
| Error Analysis (Binning, Jackknife, ...)
 +
|-
 +
 
 +
| 17.5.
 +
| '''Holiday'''
 +
|-
 +
 
 +
| 24.5.
 +
| Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
 +
|-
 +
 
 +
| 31.5.
 +
| Molecular Dynamics II
 +
|-
 +
 
 +
| 7.6.
 +
| '''Holiday'''
 +
|-
 +
 
 +
| 14.6.
 +
| Long range interactions (Direct sum, Ewald summation, P3M, Fast Multipole method)
 +
|-
 +
 
 +
| 21.6.
 +
| Simulations of Polymers and Polyelectrolytes
 +
|-
 +
 
 +
| 28.6.
 +
| Poisson-Boltzmann Theory
 +
|-
 +
 
 +
| 5.7.
 +
| Introduction to the Project work: charged infinite rods in ionic solution
 +
|-
 +
 
 +
| 12.7.
 +
| Extended tutorial I: project work
 +
|-
 +
 
 +
| 19.7.
 +
| Extended tutorial II: project work
 +
|-
 +
 
 +
|}
  
 
== Tutorials ==
 
== Tutorials ==

Revision as of 19:38, 17 April 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

Date Subject
19.4. Monte-Carlo integration/simulation (Simple vs. Importance sampling, Random walks (RW) and Self-avoiding random walks (SAW))
26.4. 2D Ising model I (Phase transitions, Critical phenomena, Finite size scaling)
3.5. 2D Ising model II (Reweighting, Cluster Algorithm)
10.5. Error Analysis (Binning, Jackknife, ...)
17.5. Holiday
24.5. Molecular Dynamics I (Velocity Verlet algorithm, Reduced units, Langevin thermostat, Potentials, Forces, Atomistic force fields)
31.5. Molecular Dynamics II
7.6. Holiday
14.6. Long range interactions (Direct sum, Ewald summation, P3M, Fast Multipole method)
21.6. Simulations of Polymers and Polyelectrolytes
28.6. Poisson-Boltzmann Theory
5.7. Introduction to the Project work: charged infinite rods in ionic solution
12.7. Extended tutorial I: project work
19.7. Extended tutorial II: project work

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

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