Kemisk modellering

The course is expected to give a good orientation and useful skills inmodern computer modelling/simulation of chemical systems as bulk,aggregate and at surfaces. It will start by introductory quantummechanics, statistical thermodynamics and kinetics. Several importantstate-of-the-art techniques in the computational chemistry and materialsscience will be introduced including quantum chemical (densityfunctional theory), molecular dynamics and Monte Carlo calculations. Wewill then take physical models to compute structures and properties ofmatter across length scales from atoms to (almost) macroscale bycombining several computational techniques based on a multiscaleconcept. Practical training to chemical modelling will be given incomputer laborations using both commercial and in-house software, forstudies of for example biological membranes and porous materials.