Preliminary program
- Introduction to computer simulations
- discretization techniques for differential equations
- optimization: finding the local minimum
- Introduction to stochastic processes and probability
- Analyzing time series: averages, estimating the error, time correlation functions, Fourier transform
- Molecular dynamics
- Intagrating the Newton equations of motio
- Thermostats
- Pair lists
- Constraints
- Sampling from different ensembles (NVT, NPT, NVE, etc)
- Computing observables and time correlation functions, structural properties, etc.
- Monte Carlo
- Monte Carlo: the Metropolis algorithm, importance sampling
- The Ising model
- Quantum Monte Carlo
- Polymer...
- Electronic structure:
- Density functional theory and wavefunction methods.
- Basis sets: plane waves and localized basis sets
- Structural optimization and ab initio molecular dynamics
- Electronic properties (charge density, bond structure, excitation spectrum, etc.)