Molecular Dynamics Simulations

The possibilities of molecular dynamics (MD) simulations have recently been greatly extended by the development of new methods and by rapid advances in computers. MD simulations show great potential in condensed matter physics, where their success is not confined to numerical aspects of detailed analysis of physical systems. MD simulations have not verified the same unexpected facts and introduced concepts that have been predicted previously from analytical theories. This study details the current status of the field and investigates possible ways of increasing the efficiency of the simulations and broadening the range of applicability of molecular dynamics techniques. The contributions range from background reviews to reports of recent research on supercooled liquid and glass transitions, oxides and multi-component materials fluids, and ab initio molecular dynamics simulations.