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Simulation of structural phase transitions by metadynamics

✍ Scribed by Martoňák, Roman; Laio, Alessandro; Bernasconi, Marco; Ceriani, Chiara; Raiteri, Paolo; Zipoli, Federico; Parrinello, Michele

Book ID: 120005884
Publisher: Oldenbourg Wissenschaftsverlag
Year: 2005
Tongue: English
Weight: 436 KB
Volume: 220
Category: Article
ISSN: 2194-4946
DOI: 10.1524/zkri.220.5.489.65078

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✦ Synopsis

Abstract

We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illus trated 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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