Computer Simulation of Crystal Structures at High Pressure

Abstract

High-pressure investigation of condensed matter forms a wide and interdisciplinary field of science including studies on materials in the deep interior of planets, strongly correlated electronic systems and biomaterials. High-pressure-experimental studies are nowadays strongly supported by computer simulations based on the electronic state theory, by which we can predict structural transformations of crystals under pressure. The present state of the methods and their applications are reviewed.