Basics: Statistical mechanics. Monte Carlo simulations. Ensembles: Monte Carlos simulations in various ensembles. Molecular dynamics in various ensembles. Free energies and phase equilibria: Free energy calculations. The Gibbs ensemble. Other methods to study coexistence. Free e…
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Useful concepts in molecular modelling. An introduction to computational quantum mechanics. Advanced ab initio methods, density functional theory and solid-state quantum mechanics. Empirical force field models: molecular mechanics. Energy minimisation and related methods for exp…
Molecular mechanics. Dynamics. The hydrogen molecule ion. The hydrogen molecule. The electron density. The hartree-fock model. The huckel model. Neglect of differential overlap models. Basics sets. Ab initio packages. Electron correlation. Slater's Xa Model. Density functional t…