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.

Martonak, R., Laio, A., Bernasconi, M., Ceriani, C., Raiteri, P., Zipoli, F., et al. (2005). Simulation of structural phase transitions by metadynamics. ZEITSCHRIFT FUR KRISTALLOGRAPHIE. NEW CRYSTAL STRUCTURES, 220(5-6), 489-498 [10.1524/zkri.220.5.489.65078].

Simulation of structural phase transitions by metadynamics

BERNASCONI, MARCO;
2005

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.
Articolo in rivista - Articolo scientifico
Scientifica
structural phase transitions; crystal structure prediction; metadynamics; computational crystallography
English
489
498
Martonak, R., Laio, A., Bernasconi, M., Ceriani, C., Raiteri, P., Zipoli, F., et al. (2005). Simulation of structural phase transitions by metadynamics. ZEITSCHRIFT FUR KRISTALLOGRAPHIE. NEW CRYSTAL STRUCTURES, 220(5-6), 489-498 [10.1524/zkri.220.5.489.65078].
Martonak, R; Laio, A; Bernasconi, M; Ceriani, C; Raiteri, P; Zipoli, F; Parrinello, M
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/10281/6204
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