Chemical Modelling

The course is expected to give a good orientation and useful skills in modern computer modelling/simulation of chemical systems as bulk, aggregate and at surfaces. It will start by introductory quantum mechanics, statistical thermodynamics and kinetics. Several important state-of-the-art techniques in the computational chemistry and materials science will be introduced including quantum chemical (density functional theory), molecular dynamics and Monte Carlo calculations. We will then take physical models to compute structures and properties of matter across length scales from atoms to (almost) macroscale by combining several computational techniques based on a multiscale concept. Practical training to chemical modelling will be given in computer laborations using both commercial and in-house software, for studies of for example biological membranes and porous materials.