CMS

Computational Material Science

Course homepage (in tucan)

Prerquisites

Objectives

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.

Contents

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

Literature

Material

interf_liquid_solid.dat

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