Högskola och universitet hos Stockholms universitet, 7,5 högskolepoäng.
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.