Density Functional Theory of Electronic Structure: A Short Course for Mineralogists and Geophysicists

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 available from experiment. Increasingly, it comes from the simple first-principles Kohn-Sham density functional theory (Kohn and Sham 1965; Parr and Yang 1989; Dreizler and Gross 1990; Perdew and Kurth 2003; Perdew et al. 2009a). Often the ground-state version of this theory suffices, since the electrons can stay close to their ground state even when the nuclear motion is thermally excited; there is however also a temperaturedependent version of die theory (Mermin 1965). Copyright © Mineralogical Society of America.