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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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.

  • Received 15 January 1993

DOI:https://doi.org/10.1103/PhysRevLett.70.3947

©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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January 27, 2017

This collection marks the 30th anniversary of the discovery of high-temperature superconductors. The papers selected highlight some of the advances that have been made to date, both in understanding why these compounds behave in the way they do, and in utilizing them in applications. The papers included in the collection have been made free to read.

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