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

Renata M. Wentzcovitch, José Luís Martins, and G. D. Price
Phys. Rev. Lett. 70, 3947 – Published 21 June 1993
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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.

  • Received 15 January 1993


©1993 American Physical Society

Authors & Affiliations

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

  • Cavendish Laboratory, University of Cambridge, Cambridge, CB3 OHE, United Kingdom
  • Departamento de Física, Instituto Superior Técnico, Avenida Rovisco Pais 1, 1096 Lisboa codex, Portugal
  • INESC, rua Alves Redol 9, 1017 Lisboa codex, Portugal
  • Research School of Geological Geophysical Sciences, Birkbeck College, University College London, Gower Street, London, WC1E 6BT, United Kingdom

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Vol. 70, Iss. 25 — 21 June 1993

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