Simulation of structural phase transitions by metadynamics
材料科学
2007-05-23 v1 统计力学
摘要
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.
引用
@article{arxiv.cond-mat/0411559,
title = {Simulation of structural phase transitions by metadynamics},
author = {R. Martonak and A. Laio and M. Bernasconi and C. Ceriani and P. Raiteri and M. Parrinello},
journal= {arXiv preprint arXiv:cond-mat/0411559},
year = {2007}
}
备注
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)