Theoretical and Computational Methods in Mineral Physics: Geophysical Applications

✍ Scribed by Renata M. Wentzcovitch (editor); Lars Stixrude (editor)

• Publisher: De Gruyter
• Year: 2018
• Tongue: English
• Leaves: 504
• Series: Reviews in Mineralogy & Geochemistry; 71
• Category: Library

✦ Synopsis

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

✦ Table of Contents

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