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Zeitschrift für Kristallographie - Crystalline Materials

Editor-in-Chief: Pöttgen, Rainer

Ed. by Antipov, Evgeny / Boldyreva, Elena V. / Friese, Karen / Huppertz, Hubert / Jahn, Sandro / Tiekink, E. R. T.

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IMPACT FACTOR 2017: 1.263
5-year IMPACT FACTOR: 2.057

CiteScore 2017: 2.65

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2196-7105
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Simulation of structural phase transitions by metadynamics

Roman Martoňák / Alessandro Laio / Marco Bernasconi / Chiara Ceriani / Paolo Raiteri / Federico Zipoli / Michele Parrinello
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/zkri.220.5.489.65078

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.

About the article

Received: July 9, 2004

Accepted: October 4, 2004

Published Online: 2009-09-25

Published in Print: 2005-05-01


Citation Information: Zeitschrift für Kristallographie - Crystalline Materials, Volume 220, Issue 5/6, Pages 489–498, ISSN (Online) 2196-7105, ISSN (Print) 2194-4946, DOI: https://doi.org/10.1524/zkri.220.5.489.65078.

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