Theoretical and computational methods in mineral physics: geophysical applications [material presented by the invited speakers at a Short Course on Theoretical and Computational Methods in Mineral Physics held prior (December 10 - 12, 2009) to the annual fall meeting of the American Geophysical Union in San Francisco, California. ... held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California] ed.: Renata Wentzcovitch; Lars Stixrude

Meeting sponsored by the Mineralogical Society of American and the Geochemical Society

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.

Archivierung prüfen 20240324 DE-4165 3 pdager