A Symmetry-orientated Divide-and-Conquer Method for Crystal Structure Prediction

• Published in: arXiv.org
• Main Authors: Shao, Xuecheng, Lv, Jian, Liu, Peng, Sen, Shao, Gao, Pengyue, Liu, Hanyu, Wang, Yanchao, Ma, Yanming
• Format: Paper Journal Article
• Language: English
• Published: Ithaca Cornell University Library, arXiv.org 05.01.2022
• Subjects: Artificial intelligence; Complex systems; Crystal structure; Physics - Computational Physics; Physics - Materials Science; Potential energy; Subspaces; Symmetry

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 manuscript, a symmetry-orientated divide-and...