Theoretical and Computational Methods in Mineral Physics : : Geophysical Applications / / ed. by Renata M. Wentzcovitch, Lars Stixrude.

• Superior document: Title is part of eBook package: De Gruyter DGBA Physical Sciences 2000 - 2014
• MitwirkendeR: Alfè, Dario,; Ammann, Michael W.,; Baroni, Stefano,; Brodholt, John P.,; Carrez, Philippe,; Carrier, Pierre,; Ceperley, David M.,; Cococcioni, Matteo,; Cordier, Patrick,; Dobson, David P.,; Gale, Julian D.,; Gatti, Carlo,; Ghiorso, Mark S.,; Giannozzi, Paolo,; Hsu, Han,; Isaev, Eyvaz,; Karki, Bijaya B.,; Kolorenč, Jindřich,; Lithgow-Bertelloni, Carolina,; Lyakhov, Andriy O.,; Ma, Yanming,; Mitas, Lubos,; Oganov, Artem R.,; Perdew, John P.,; Ruzsinszky, Adrienn,; Spera, Frank J.,; Stackhouse, Stephen,; Stixrude, Lars,; Truhlar, Donald G.,; Umemoto, Koichiro,; Valle, Mario,; Vinograd, Victor,; Wentzcovitch, Renata M.,; Winkler, Björn,; Wright, Kate,; Wu, Zhongqing,; Yu, Yonggang G.,; Zhao, Yan,
• HerausgeberIn: Stixrude, Lars,; Wentzcovitch, Renata M.,
• Place / Publishing House: Berlin ;, Boston : : De Gruyter, , [2018]; ©2010
• Year of Publication: 2018
• Language: English
• Series: Reviews in Mineralogy & Geochemistry , 71
• Physical Description: 1 online resource (XVIII, 484 p.)

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

Table of Contents

Frontmatter -- SHORT COURSE SERIES DEDICATION -- PREFACE -- TABLE OF CONTENTS -- 1. Density Functional Theory of Electronic Structure: A Short Course for Mineralogists and Geophysicists -- 2. The Minnesota Density Functionals and their Applications to Problems in Mineralogy and Geochemistry -- 3. Density-Functional Perturbation Theory for Quasi-Harmonic Calculations -- 4. Thermodynamic Properties and Phase Relations in Mantle Minerals Investigated by First Principles Quasiharmonic Theory -- 5. First Principles Quasiharmonic Thermoelasticity of Mantle Minerals -- 6. An Overview of Quantum Monte Carlo Methods -- 7. Quantum Monte Carlo Studies of Transition Metal Oxides -- 8. Accurate and Efficient Calculations on Strongly Correlated Minerals with the LDA+U Method: Review and Perspectives -- 9. Spin-State Crossover of Iron in Lower-Mantle Minerals: Results of DFT+U Investigations -- 10. Simulating Diffusion -- 11. Modeling Dislocations and Plasticity of Deep Earth Materials -- 12. Theoretical Methods for Calculating the Lattice Thermal Conductivity of Minerals -- 13. Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials -- 14. Multi-Mbar Phase Transitions in Minerals -- 15. Computer Simulations on Phase Transitions in Ice -- 16. Iron at Earth's Core Conditions from First Principles Calculations -- 17. First-Principles Molecular Dynamics Simulations of Silicate Melts: Structural and Dynamical Properties -- 18. Lattice Dynamics from Force-Fields as a Technique for Mineral Physics -- 19. An Efficient Cluster Expansion Method for Binary Solid Solutions: Application to the Halite-Silvite, NaCl-KCl, System -- 20. Large Scale Simulations -- 21. Thermodynamics of the Earth's Mantle