PRL Abstract
Abstract
Over the past decade, new simulation methodologies, such as the Car-Parrinello
ab initio molecular dynamics technique have become increasingly important
as tools to study and characterize condensed phase molecular systems.
We emphasize the versatility of these new approaches to simulation by
reviewing selected applications to molecular crystals, liquids, and clusters,
which highlight a range of interesting phenomena. The molecular
crystals white phosphorus, nitromethane, and hydrogen chloride dihydrate
exhibit molecular reorientation phenomena, methyl torsional motion, and
proton-hopping events, respectively. We indicate how, in the latter
examples, it is now possible to include quantum effects in the simulation of
the proton motion. Ionic solvation and proton transport in water are used
to illustrate the current status of simulations of liquid systems.
The final topic in our survey deals with the possibility of including the quantum
nature of nuclear motions into the simulation methodology of clusters.