Physical Sciences and Mathematics Commons^™

Crystal Structure Prediction Of Materials At Extreme Conditions, Ashley S. Williams

USF Tampa Graduate Theses and Dissertations

The prediction of the structure of a crystal given only the constituent elements is one of the greatest challenges in both materials science and computational science alike. If one were to try to predict a novel crystal by brute force, meaning by arranging the atoms in every possible position of the unit cell and optimizing the geometry to find the energy minima of the potential energy surface, the amount of computer resources required to complete the calculation on the timescale of a few years would vastly exceed the currently installed computational capacity of the entire world. Fortunately, several methods have …