Ab Initio Simulation of Materials under Extreme Conditions

摘要: 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. availability accurate models is crucial order analyze results obtained pressure temperature where data can be scarce. Among theoretical models, ab initio simulations are playing an increasingly important role their ability predict without need for any input. Ab also allow exploration that unachievable using controlled experiments--such as e.g. prevailing core large planets. In limit, they constitute only quantitative model condensed matter available today. this article, we review current status discuss examples recent applications which numerical have provided essential complement data.