Pertubation Theory, Fermi Golden Rule.Onsager Regression Hypothesis and Time Correlation Functions. Response Functions and their relevance in Chemistry. Density Functional Theory. Hohenberg and Kohn Theorem, Kohn-Sham Equations. Interatomic and intermolecular potential energy functions. Their applications in molecular simulations approaches. Integration of classical equation of motion (molecular dynamics). Metropolis algorithm. Unified approach of Molecular Dynamics and Density Functional Theory.
Introduction to a programming language (Fortran). Coding a computer program for classical simulations of simple fluids. Data analysis from simulations.
