Phys. Rev. Lett. 70, 3947–3950 (1993)Ab initio molecular dynamics with variable cell shape: Application to MgSiO3Received 15 January 1993; published in the issue dated 21 June 1993 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. © 1993 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.70.3947
DOI:
10.1103/PhysRevLett.70.3947
PACS:
71.20.Ad, 62.50.+p, 64.30.+t
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