Crystal structure prediction using ab initio evolutionary techniques: principles and applications

TLDR: In this paper, an efficient and reliable methodology for crystal structure prediction, merging ab initio total energy calculations and a specifically devised evolutionary algorithm, was developed, which allows one to predict the most stable crystal structure and a number of low-energy metastable structures for a given compound at any P-T conditions without requiring any experimental input.

Abstract: We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable crystal structure and a number of low-energy metastable structures for a given compound at any P-T conditions without requiring any experimental input. Extremely high success rate has been observed in a few tens of tests done so far, including ionic, covalent, metallic, and molecular structures with up to 40 atoms in the unit cell. We have been able to resolve some important problems in high-pressure crystallography and report a number of new high-pressure crystal structures. Physical reasons for the success of this methodology are discussed.