Molecular Dynamics Simulation Methods including Quantum Effects

Abstract

The progress of computational chemistry in the treatment of liquid systems is outlined, and the combination of the statistical methods (in particular molecular dynamics) with quantum mechanics as the main foundation of this progress is emphasised. The difficulties of experimental studies of liquid systems without having obtained sophisticated theoretical models describing the structural entities and the dynamical behaviour of these liquids demonstrate that chemistry research is in a transition phase, where theory and high-performance computing have not only become a valuable supplement, but an essential and almost indispensable component to secure a correct interpretation of measured data in solution chemistry.