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Molecular dynamics: some recent developments in classical and quantum mechanical simulation of minerals

Published online by Cambridge University Press:  05 July 2018

Lidunka Vočadlo ,
Atul Patel  and
Geoffrey D. Price
Lidunka Vočadlo
Affiliation:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, UK
Atul Patel
Affiliation:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, UK
Geoffrey D. Price
Affiliation:
Research School of Geological and Geophysical Sciences, Birkbeck College and University College London, Gower Street, London WC1E 6BT, UK
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Abstract

We review some of the most recent developments in classical and quantum mechanical molecular dynamics simulations, in particular as applied to Earth-forming phases at conditions prevalent in the Earth's deep interior. We pay special attention to the modelling of high pressures and temperatures, elucidating the problems associated with both the classical and quantum approaches in view of the empirical potentials required for the former, and the limitations of finite temperature calculations for the latter. We show the current status of such calculations for major phases such as MgSiO3 perovskite.

Keywords

computer simulationmolecular dynamicsquantum molecular dynamicsperovskitemantle minerals
Type
Research Article
Information
Mineralogical Magazine , Volume 59 , Issue 397 , December 1995 , pp. 597 - 605
Copyright
Copyright © The Mineralogical Society of Great Britain and Ireland 1995

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