Perspective: Crystal structure prediction at high pressures

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.

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