A symmetry-orientated divide-and-conquer method for crystal structure prediction
A symmetry-orientated divide-and-conquer method for crystal structure prediction
Crystal structure prediction has been a subject of topical interest but remains a substantial challenge especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy surface. In this paper, a symmetry-orientated divide-and-conquer scheme was proposed to construct a symmetry tree graph, where …