Simulation of structural phase transitions by metadynamics

2004/11/22 by R. Martonak, A. Laio, Martonak, R. +9
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Statistical Mechanics (cond-mat.stat-mech) #cond-mat.mtrl-sci #cond-mat.stat-mech

paper · pdf · doi:10.48550/arxiv.cond-mat/0411559

11 pages, 7 Postscript figures. Special Issue "Computational Crystallography" of Zeitschrift fuer Kristallographie (to appear in 2005, see http://olivine.ethz.ch/~artem/ZKrist.html)

arxiv created 2004/11/22 · arxiv updated 2009/12/01

Abstract

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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