Molecular Dynamics: Some Recent Developments in Classical and Quantum Mechanical Simulation of Minerals

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

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 simulation • molecular dynamics • quantum molecular dynamics • perovskite • mantle minerals

Mineralogical Magazine; December 1995 v. 59; no. 397; p. 597-605; DOI: 10.1180/minmag.1995.059.397.03
© 1995, The Mineralogical Society
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