作者: Yanchao Wang , Yanming Ma
DOI: 10.1063/1.4861966
关键词:
摘要: Crystal structure prediction at high pressures unbiased by any prior known information has recently become a topic of considerable interest. We here present short overview developed methods and propose current challenges for crystal prediction. focus on first-principles pressures, paying particular attention to novel pressure structures uncovered efficient methods. Finally, brief perspective the outstanding issues that remain be solved some directions future researches are presented discussed.