Ab initio molecular dynamics with variable cell shape: Application to MgSiO3

Renata M. Wentzcovitch, José Luís Martins, G. D. Price

Research output: Contribution to journalArticlepeer-review

278 Scopus citations

Abstract

We report the development of an ab initio constant pressure extended molecular dynamics method with variable cell shape. This is a symmetry conserving method which allows for efficient structural searches and optimizations in spaces with preselected symmetry groups. We have used it to investigate MgSiO3, a perovskite, the marjor Earth-forming mineral phase which exists particularly in the lower mantle. We predict its structural behavior up to pressures which exceed the highest values reached in this region.

Original languageEnglish (US)
Pages (from-to)3947-3950
Number of pages4
JournalPhysical Review Letters
Volume70
Issue number25
DOIs
StatePublished - Jan 1 1993

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