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Author Wentzcovitch, Renata M

Title Theoretical and Computational Methods in Mineral Physics : Geophysical Applications
Published Boston : De Gruyter, Inc., 2018
Online access available from:
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Description 1 online resource (504 pages)
Series Reviews in Mineralogy and Geochemistry Ser. ; v. 71
Reviews in Mineralogy and Geochemistry Ser
Contents Intro; 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
15. Computer Simulations on Phase Transitions in Ice16. 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
7. Quantum Monte Carlo Studies of Transition Metal Oxides8. 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
Summary Reviews in Mineralogy & Geochemistry (RiMG) volumes contain concise advances in theoretical and/or applied mineralogy, crystallography, petrology, and geochemistry
Notes Print version record
Subject Mineralogy
Form Electronic book
Author Stixrude, Lars
ISBN 150150844X