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

Format:

Book

Contributor:

Wentzcovitch, Renata M., editor.

Stixrude, Lars, editor.

Series:

Reviews in mineralogy and geochemistry ; 1529-6466 Volume 71.

Reviews in Mineralogy and Geochemistry ; Volume 71

Language:

English

Subjects (All):

Mineralogy.

Physical Description:

1 online resource (xvii, 484 pages) : illustrations.

Edition:

1st ed.

Place of Publication:

Chantilly, Virginia : The Mineralogical Society of America, [2010]

Language Note:

In English.

Summary:

Volume 71 of Reviews in Mineralogy and Geochemistry represents an extensive review of the 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. The meeting was held at the Doubletree Hotel & Executive Meeting Center in Berkeley, California. Contents:Density functional theory of electronic structure: a short course for mineralogists and geophysicistsThe Minnesota density functionals and their applications to problems in mineralogy and geochemistryDensity-functional perturbation theory for quasi-harmonic calculationsThermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theoryFirst principles quasiharmonic thermoelasticity of mantle mineralsAn overview of quantum Monte Carlo methodsQuantum Monte Carlo studies of transition metal oxidesAccurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectivesSpin-state crossover of iron in lower-mantle minerals: results of DFT+U investigationsSimulating diffusionModeling dislocations and plasticity of deep earth materialsTheoretical methods for calculating the lattice thermal conductivity of mineralsEvolutionary crystal structure prediction as a method for the discovery of minerals and materialsMulti-Mbar phase transitions in mineralsComputer simulations on phase transitions in iceIron at Earth's core conditions from first principles calculationsFirst-principles molecular dynamics simulations of silicate melts: structural and dynamical propertiesLattice dynamics from force-fields as a technique for mineral physicsAn efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, systemLarge scale simulationsThermodynamics of the Earth's mantle

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, 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.

Notes:

"Geochemical Society".

Includes bibliographical references.

Description based on print version record.

ISBN:

9781501508448

150150844X

OCLC:

1076803112