Mineralogists and geophysicists need to understand and predict the properties of solids and liquids at normal and especially at high pressures and temperatures. For example, they need to know the equilibrium structure, equation of state, phase transitions, and vibrational properties of solids, and the interatomic or intermolecular interaction needed for a molecular dynamics study of liquids (Stixrude et al. 1994; Soederlind and Ross 2000; Karki et al. 2001; Alfè et al. 2002; Steinle-Neumann et al. 2004; Sha and Cohen 2006; Carrier et al. 2007). This information, in sufficient detail, is not always...

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