Electronic Structure Basic Theory and Practical Methods 2nd Edition by Richard Martin – Ebook PDF Instant Download/Delivery: 1108429904, 9781108429900
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Product details:
ISBN 10: 1108429904
ISBN 13: 9781108429900
Author: Richard M. Martin
The study of electronic structure of materials is at a momentous stage, with new computational methods and advances in basic theory. Many properties of materials can be determined from the fundamental equations, and electronic structure theory is now an integral part of research in physics, chemistry, materials science and other fields. This book provides a unified exposition of the theory and methods, with emphasis on understanding each essential component. New in the second edition are recent advances in density functional theory, an introduction to Berry phases and topological insulators explained in terms of elementary band theory, and many new examples of applications. Graduate students and research scientists will find careful explanations with references to original papers, pertinent reviews, and accessible books. Each chapter includes a short list of the most relevant works and exercises that reveal salient points and challenge the reader.
Table of contents:
Part I: Overview and Background Topics
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Introduction
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Overview
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Theoretical Background
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Periodic Solids and Electron Bands
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Uniform Electron Gas and sp-Bonded Metals
Part II: Density Functional Theory
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Density Functional Theory: Foundations
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The Kohn–Sham Auxiliary System
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Functionals for Exchange and Correlation I
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Functionals for Exchange and Correlation II
Part III: Important Preliminaries on Atoms
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Electronic Structure of Atoms
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Pseudopotentials
Part IV: Determination of Electronic Structure: The Basic Methods
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Plane Waves and Grids: Basics
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Plane Waves and Real-Space Methods: Full Calculations
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Localized Orbitals: Tight-Binding
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Localized Orbitals: Full Calculations
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Augmented Functions: APW, KKR, MTO
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Augmented Functions: Linear Methods
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Locality and Linear-Scaling O(N) Methods
Part V: From Electronic Structure to Properties of Matter
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Quantum Molecular Dynamics (QMD)
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Response Functions: Phonons and Magnons
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Excitation Spectra and Optical Properties
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Surfaces, Interfaces, and Lower-Dimensional Systems
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Wannier Functions
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Polarization, Localization, and Berry Phases
Part VI: Electronic Structure and Topology
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Topology of the Electronic Structure of a Crystal: Introduction
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Two-Band Models: Berry Phase, Winding, and Topology
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Topological Insulators I: Two Dimensions
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Topological Insulators II: Three Dimensions
Part VII: Appendices
Appendix A: Functional Equations
Appendix B: LSDA and GGA Functionals
Appendix C: Adiabatic Approximation
Appendix D: Perturbation Theory, Response Functions, and Green’s Functions
Appendix E: Dielectric Functions and Optical Properties
Appendix F: Coulomb Interactions in Extended Systems
Appendix G: Stress from Electronic Structure
Appendix H: Energy and Stress Densities
Appendix I: Alternative Force Expressions
Appendix J: Scattering and Phase Shifts
Appendix K: Useful Relations and Formulas
Appendix L: Numerical Methods
Appendix M: Iterative Methods in Electronic Structure
Appendix N: Two-Center Matrix Elements
Appendix O: Dirac Equation and Spin–Orbit Interaction
Appendix P: Berry Phase, Curvature, and Chern Numbers
Appendix Q: Quantum Hall Effect and Edge Conductivity
Appendix R: Codes for Electronic Structure Calculations for Solids
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