TY - JOUR
T1 - Ab initio molecular dynamics with variable cell shape
T2 - Application to MgSiO3
AU - Wentzcovitch, Renata M.
AU - Martins, José Luís
AU - Price, G. D.
N1 - Copyright:
Copyright 2015 Elsevier B.V., All rights reserved.
PY - 1993
Y1 - 1993
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevLett.70.3947
DO - 10.1103/PhysRevLett.70.3947
M3 - Article
C2 - 10054006
AN - SCOPUS:0000171601
VL - 70
SP - 3947
EP - 3950
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 25
ER -