Invariant molecular-dynamics approach to structural phase transitions

Renata M Wentzcovitch

Research output: Contribution to journalArticlepeer-review

271 Scopus citations

Abstract

Two fictitious Lagrangians to be used in molecular-dynamics simulations with variable cell shape and suitable to study problems like structural phase transitions are introduced. Because they are invariant with respect to the choice of the simulation cell edges and eliminate symmetry breaking associated with the fictitious part of the dynamics, they improve the physical content of numerical simulations that up to now have been done by using Parrinello-Rahman dynamics.

Original languageEnglish (US)
Pages (from-to)2358-2361
Number of pages4
JournalPhysical Review B
Volume44
Issue number5
DOIs
StatePublished - Jan 1 1991

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