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