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Simulation of structural phase transitions by metadynamics

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arxiv cond-mat/0411559 v1 pith:ASXMUT6L submitted 2004-11-22 cond-mat.mtrl-sci cond-mat.stat-mech

Simulation of structural phase transitions by metadynamics

R. Martonak (1) , A. Laio (1) , M. Bernasconi (2) , C. Ceriani (3) , P. Raiteri (1) , M. Parrinello (1) ((1) Computational Science , Department of Chemistry , Applied Biosciences
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ETH Zurich Lugano Switzerland (2) Dipartimento di Scienza dei Materiali INFM Universita degli Studi di Milano-Bicocca Milano Italy (3) Department of Chemical Physical Mathematical Science University of Insubria at Como Como Italy)
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classification cond-mat.mtrl-sci cond-mat.stat-mech
keywords crystalssimulationstructuraltransitionsadvantagesapplicationscrystaldescribe
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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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