Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 140, Issue 4, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.4861966
Keywords
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Funding
- National Natural Science Foundation of China [91022029, 11274136, 11025418]
- Ministry of Education
- key lab of computational physics in Beijing Computing Physics and Applied Mathematics
- Changjiang Scholar and Innovative Research Team in University [IRT1132]
- China 973 Program [2011CB808204]
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Crystal structure prediction at high pressures unbiased by any prior known structure information has recently become a topic of considerable interest. We here present a short overview of recently developed structure prediction methods and propose current challenges for crystal structure prediction. We focus on first-principles crystal structure prediction at high pressures, paying particular attention to novel high pressure structures uncovered by efficient structure prediction methods. Finally, a brief perspective on the outstanding issues that remain to be solved and some directions for future structure prediction researches at high pressure are presented and discussed. (C) 2014 AIP Publishing LLC.
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