Part 1. Ab initio electronic structure calculations
- From many-body Hamiltonian to The Density Functional Theory
- Pseudopotential vs. Full-potential approach: Implementation of the DFT
- Applications I: Ground state properties and electronic structure
- Applications II: Elasticity and Thermal properties
Part 2. Monte Carlo Simulations in Material Physics
- Partition Sums
- Simple Sampling
- Important Sampling - Detailed Balance and Metropolis Algorithm
- The Ising-Model
- Applications: Order-Disorder Phase Transitions and Diffusion in Intermetallic Alloys
Part 3: Monte-Carlo Simulations and classical molecular dynamics
- Introduction to the Monte-Carlo method
- Generator of random numbers
- Algorithms for solving a problem
- Application of the Monte-Carlo method
Part II: classical molecular dynamics
- Introduction to molecular dynamics
- Overview of typical problems
- Presentation of algorithms for solving the problems and their numerical interpretation
- interaction potentials
Part III: Ab-initio electronic structure methods
- Basics: Density functional theory
- Pseudopotential methods
- Augmented-Plane-Wave Methods
- Car-Parinello molecular dynamics
- Overview over typical applications
Vortragende/r:
M.A. Hartmann
D. Holec
A. Reyes-Huamantinco
MUonline:
Link