Ab Initio Simulation of Materials under Extreme Conditions

The study of materials properties under extreme conditions has made considerable progress over the past decade due to both improvements in experimental techniques and advanced modeling methods. The availability of accurate models is crucial in order to analyze experimental results obtained in extreme conditions of pressure and temperature where experimental data can be scarce. Among theoretical models, ab initio simulations are playing an increasingly important role due to their ability to predict materials properties without the need for any experimental input. Ab initio simulations also allow for an exploration of materials properties in conditions that are unachievable using controlled experiments--such as e.g. the conditions prevailing in the core of large planets. In that limit, they constitute the only quantitative model of condensed matter available today. In this article, we review the current status of ab initio simulations and discuss examples of recent applications in which numerical simulations have provided an essential complement to experimental data