Using liquid informed searches to predict high pressure and finite temperature phase transitions

Recent developments in computational algorithms have enabled crystal structure prediction at high pressure conditions, leading the way to the discovery of materials with unexpected and fascinating properties. However, structure prediction at finite temperature remains a challenge, while advances in experimental platforms and measurement techniques have opened up access to the properties of matter via a wide range of pressure-temperature pathways. In this talk, I will discuss the use of structural information and/or sampling from liquid simulations to predict high pressure phase transitions and crystal structures at finite temperature conditions. The techniques will be illustrated with examples of successful applications on several systems, including magnesium, nitrous oxide, and nitrogen.