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 fa

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 geophysicists The Minnesota density functionals and their applications to problems in mineralogy and geochemistry Density-functional perturbation theory for quasi-harmonic calculations Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory First principles quasiharmonic thermoelasticity of mantle minerals An overview of quantum Monte Carlo methods Quantum Monte Carlo studies of transition metal oxides Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations Simulating diffusion Modeling dislocations and plasticity of deep earth materials Theoretical methods for calculating the lattice thermal conductivity of minerals Evolutionary crystal structure prediction as a method for the discovery of minerals and materials Multi-Mbar phase transitions in minerals Computer simulations on phase transitions in ice Iron at Earth’s core conditions from first principles calculations First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties Lattice dynamics from force-fields as a technique for mineral physics An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system Large scale simulations Thermodynamics of the Earth’s mantle

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 geophysicists
The Minnesota density functionals and their applications to problems in mineralogy and geochemistry
Density-functional perturbation theory for quasi-harmonic calculations
Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory
First principles quasiharmonic thermoelasticity of mantle minerals
An overview of quantum Monte Carlo methods
Quantum Monte Carlo studies of transition metal oxides
Accurate and efficient calculations on strongly correlated minerals with the LDA+U method: review and perspectives
Spin-state crossover of iron in lower-mantle minerals: results of DFT+U investigations
Simulating diffusion
Modeling dislocations and plasticity of deep earth materials
Theoretical methods for calculating the lattice thermal conductivity of minerals
Evolutionary crystal structure prediction as a method for the discovery of minerals and materials
Multi-Mbar phase transitions in minerals
Computer simulations on phase transitions in ice
Iron at Earth's core conditions from first principles calculations
First-principles molecular dynamics simulations of silicate melts: structural and dynamical properties
Lattice dynamics from force-fields as a technique for mineral physics
An efficient cluster expansion method for binary solid solutions: application to the halite-silvite, NaCl-KCl, system
Large scale simulations
Thermodynamics of the Earth's mantle

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 et 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 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 Reviews in Mineralogy & Geochemistry (RiMG) volumes contain concise advances in theoretical and/or applied mineralogy, crystallography, petrology, and geochemistry