After this course the student should:
- understand the basic concepts behind the molecular dynamics, (kinetic) Monte Carlo, Free Energy Determination and Transition state location methods
- make a motivated choice between the different modelling techniques to solve a specific problem
- make simple code for optimization and Metropolis and kinetic Monte Carlo
The course will give an overview of several modelling techniques with the aim to teach the main concepts and advantages and disadvantages of these methods. The focus will be on classical methods to determine properties of ensembles of atoms/molecules or to simulate their evolution. This is in contrast with the Quantum Chemistry course (NWI-MOL 406) which discusses quantum chemistry methods applied to (determine the properties of) single molecules.
Computer assignments will be given to apply the concepts explained in the classes. These assignments consists of adding some lines of code to MATLAB script. The focus will be more on the implementation of the method than on programming itself, and therefore most of the auxiliary code will be given.
|Statistical thermodynamics (NWI-MOL059) or read appropriate chapter(s) from Physical Chemistry by Atkins & de Paula. This is an optional course in the specialisation 'Physical chemistry'. The alternative course is Quantum chemistry (NWI-MOL406).|
|Written exam. Computer assignments have to be completed satisfactory.|