08.128.745 Modern Computational Techniques in Condensed/Soft Matter Physics (A)

Instructors: Dr. Robinson Cortes Huerto; Dr. Martin Girard; Dr. Giovanni Settanni

Event type: Lecture/practice class

Displayed in timetable as: 08.128.745

Hours per week: 4

Credits: 6,0

Language of instruction: Englisch

Min. | Max. participants: - | -

Requirements / organisational issues:
The lecture will be given in English.
Format: 3V + 1Ü.
 

Contents:
Introduction to statistical mechanics: Ensembles, error estimates 
Free energy calculations: Thermodynamic integration
Histogram reweighting and Bennet's acceptance ratio
Replica Exchange molecular dynamics, weighted histogram analysis
Umbrella sampling; Principal component analysis
Metadynamics 
Kinetics: Transition state theory
Kinetics: Hyperdynamics
Kinetics: Markov state models, clustering
Kinetics: Bayesian approaches, commitment probability
Many-electron systems: diagonalisation of a model Helium atom
Dimensionality reduction: Hartree and Hartree-Fock, tight-binding
Variational principle and time-dependent Schrödinger equation: Quantum Monte Carlo
Jellium model and density functional theory 
 

Recommended reading list:
Understanding Molecular Simulations, second edition, D. Frenkel & B Smit, Academic Press
Statistical mechanics: Theory and Molecular Simulation, M.E. Tuckermann, Oxford University Press