Theoretical and Computational Methods in Mineral Physics: Geophysical Applications

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