期刊
ZEITSCHRIFT FUR KRISTALLOGRAPHIE
卷 220, 期 5-6, 页码 489-498出版社
WALTER DE GRUYTER GMBH
DOI: 10.1524/zkri.220.5.489.65078
关键词
structural phase transitions; crystal structure prediction; metadynamics; computational crystallography
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous schemes are emphasized. The relevance of the new method for the problem of crystal structure prediction is also discussed.
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