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, Jindřich Kolerenč
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 Alfè
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, Björn Winkler
Large scale simulations / Mark S. Ghiorso, Frank J. Spera
Thermodynamics of the Earth's mantle / Lars Stixrude, Carolina Lithgow-Bertelloni.