ABSTRACT
The molecular dynamics method is a time-dependent computer simulation of the physical, chemical or thermodynamical properties of a system. Usually, this system has a large number of particles which can be atoms, molecules or other compounds. At each time step, the forces acting on the particles are calculated with the help of a potential function or of a quantum chemical calculation. In molecular dynamics calculations, a crucial point is the calculation of the forces acting on the atoms, molecules or other particles. In most of the simulations, these forces are calculated from classical potential functions. These potential functions are continuously developed and in extreme cases can be used in calculations with several ten or hundred thousand particles. In this case, some kind of quantum mechanical methods is used. There are molecular dynamics calculations where the interactions are determined with the help of tight binding methods or ab initio methods.
