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Roman Martonak, Alessandro Laio, Marco Bernasconi, Chiara Ceriani, Paolo Raiteri, Federico Zipoli, Michele Parrinello

Simulation of structural phase transitions by metadynamics

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.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 220, 05/2005
Pages: 489 - 498

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