The lecture introduces the foundation of particle based simulation methods focussing on molecular dynamics:

1. Introduction
2. Physics of Materials
3. MD Basics, Atom-Billard
   * particle, position, energy, forces, pair potentials
   * initial and boundary conditions
   * time integration
4. Algorithms
5. Statics, dynamics, thermodynamics
6. MD output
7. interaction between particles
   * pair potential -- many body potentials
   * principles of quantum mechanics
   * tight binding methods
   * dissipative particle dynamics
8. Application of particle based methods

Exercises are used for complementing and deepening the contents of the lecture as well as for answering more extensive questions raised by the students.

The student can

• describe the physical foundation of particle based simulation method (e.g. molecular dynamics)
• apply particle based simulation methods to problems in materials science

preliminary knowlegde in mathematics, physics and materials science recommended

regular attendance: 22,5 hours
exercise: 22,5 hours
self-study: 75 hours

oral exam ca. 30 minutes

1. Understanding Molecular Simulation: From Algorithms to Applications, Daan Frenkel and Berend Smit (Academic Press, 2001) wie alle guten MD Bücher stark aus dem Bereich der physikalischen Chemie motiviert und auch aus diesem Bereich mit Anwendungsbeispielen gefüllt, trotzdem für mich das beste Buch zum Thema!
2. Computer simulation of liquids, M. P. Allen and Dominic J. Tildesley (Clarendon Press, Oxford, 1996) Immer noch der Klassiker zu klassischen MD Anwendungen. Weniger stark im Bereich der Nichtgleichgewichts-MD.

Die Vorlesung wird auf Englisch angeboten!