Simulation of structural phase transitions by metadynamics

Details Simulation of structural phase transitions by metadynamics Simulation of structural phase transitions by metadynamics

2004-11-22

arxiv.org/abs/cond-mat/0411559v1

Physics

Condensed Matter

Materials Science

11 pages, 7 Postscript figures. Special Issue "Computational Crystallography" of Zeitschrift fuer Kristallographie (to appear

Scientific paper

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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