Theoretical and computational methods in mineral physics : : geophysical applications / / editors, Renata Wentzcovitch, Lars Stixrude.

• Superior document: Reviews in Mineralogy and Geochemistry ; Volume 71
• TeilnehmendeR: Wentzcovitch, Renata M.,; Stixrude, Lars,
• Place / Publishing House: Chantilly, Virginia : : The Mineralogical Society of America,, [2010]; 2010
• Year of Publication: 2010
• Language: English
• Series: Reviews in mineralogy and geochemistry ; Volume 71.
• Physical Description: 1 online resource (xvii, 484 pages) :; illustrations.
• Notes: "Geochemical Society".

Table of Contents

Density functional theory of electronic structure : a short course for mineralogists and geophysicists / John P. Perdew and Adrienn Ruzsinszky -- The Minnesota density functionals and their applications to problems in mineralogy and geochemistry / Yan Zhao, Donald G. Truhlar -- Density-functional perturbation theory for quasi-harmonic calculations / Stefano Baroni, Paolo Giannozzi, Eyvaz Isaev -- Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory / Renata M. Wentzcovitch, Yonggang G. Yu, Zhongqing Wu -- First principles quasiharmonic thermoelasticity of mantle minerals / Renata M. Wentzcovitch, Zhongqing Wu, Pierre Carrier -- An overview of quantum Monte Carlo methods / David M. Ceperley -- Quantum Monte Carlo studies of transition metal oxides / Lubos Mitas, Jindrich Kolerenc -- Accurate and efficient calculations on strongly correlated minerals with the LDA+U method : review and perspectives / Matteo Cococcioni -- Spin-state crossover of iron in lower-mantle minerals : results of DFT+U investigations / Han Hsu ... [et al.] -- Simulating diffusion / Michael W. Ammann, John P. Brodholt, David P. Dobson -- Modeling dislocations and plasticity of deep Earth materials / Philippe Carrez, Patrick Cordier -- Theoretical methods for calculating the lattice thermal conductivity of minerals / Stephen Stackhouse, Lars Stixrude -- Evolutionary crystal structure prediction as a method for the discovery of minerals and materials / Artem R. Oganov ... [et al.] -- Multi-Mbar phase transitions in minerals / Koichiro Umemoto, Renata M. Wentzcovitch -- Computer simulations on phase transitions in ice / Koichiro Umemoto -- Iron at Earth's core conditions from first principles calculations / Dario Alfe -- First-principles molecular dynamics simulations of silicate melts : structural and dynamical properties / Bijaya B. Karki -- Lattice dynamics from force-fields as a technique for mineral physics / Julian D. Gale, Kate Wright -- An efficient cluster expansion method for binary solid solutions : application to the halite-silvite, NaCl-KCl, system / Victor Vinograd, Bjorn Winkler -- Large scale simulations / Mark S. Ghiorso, Frank J. Spera -- Thermodynamics of the Earth's mantle / Lars Stixrude, Carolina Lithgow-Bertelloni.