Computational Material Science
!!! Dieser Kurs wird generell in Englischer Sprache Unterrichtet !!!
Voraussetzungen
Lernziele
This course will give the students on overview of atomistic simulation methods. More specifically, (classical) molecular dynamics and Monte Carlo simulations will be covered. After this lecture course and the complementary exercises the student will have attained a level of knowledge required to run and understand basic atomistic simulations.
Inhalt
1. Introduction to atomistic simulations
2. Fundamentals of MD
3. Equations of motion
4. Sttatistical physics and thermodynamics I
5. Interatomic potentials I (metals and semiconductors)
6. Interatomic potentials II (Ions and molecules)
7. Transport processes in MD
8. Statistical physics and thermodynamics II
9. Introduction to Monte Carlo methods
10. Monte Carlo and phase transitions
11. Kinetic Monte Carlo
12. Summary