Electronic structure is the most highly referenced field in physics, making possible calculation of materials from the fundamental equations of quantum mechanics. This book is written for graduate students and research scientists in physics, chemistry and materials science, explaining the basic theory and the most-used computational methods.
Electronic structure is the most highly referenced field in physics, making possible calculation of materials from the fundamental equations of quantum mechanics. This book is written for graduate students and research scientists in physics, chemistry and materials science, explaining the basic theory and the most-used computational methods.
Richard M. Martin is Emeritus Professor of Physics at the University of Illinois Urbana-Champaign and Adjunct Professor of Applied Physics at Stanford University. He has made important contributions to many areas of modern electronic structure, including over 200 papers and is a co-author of another major book in the field, Interacting Electrons: Theory and Computational Approaches. (Cambridge University Press, 2016)
Inhaltsangabe
Preface Acknowledgments Notation Part I. Overview and background topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and sp-bonded metals Part II. Density functional theory: 6. Density functional theory: foundations 7. The Kohn¿Sham auxiliary system 8. Functionals for exchange and correlation I 9. Functionals for exchange and correlation II Part III. Important preliminaries on atoms: 10. Electronic structure of atoms 11. Pseudopotentials Part IV. Determination of electronic structure: the basic methods: 12. Plane waves and grids: basics 13. Plane waves and real space methods: full calculations 14. Localized orbitals: tight-binding 15. Localized orbitals: full calculations 16. Augmented functions: APW, KKR, MTO 17. Augmented functions: linear methods 18. Locality and linear scaling O(N) methods Part V. From Electronic Structure to Properties of Matter: 19. Quantum molecular dynamics (QMD) 20. Response functions: phonons, magnons, . . . 21. Excitation spectra and optical properties 22. Surfaces, interfaces, and lower dimensional systems 23. Wannier functions 24. Polarization, localization, and Berry phases Part VI. Electronic Structure and Topology: 25. Topology of the electronic structure of a crystal: introduction 26. Two band models: Berry phase, winding and topology 27. Topological insulators I: Two dimensions 28. Topological insulators II: Three dimensions Part VII. APPENDICES: A. Functional equations B. LSDA and GGA functionals C. Adiabatic approximation D. Perturbation Theory, response functions and Green's functions E. Dielectric functions and optical properties F. Coulomb interactions in extended systems G. Stress from electronic structure H. Energy and stress densities I. Alternative force expressions J. Scattering and phase shifts K. Useful relations and formulas L. Numerical methods M. Iterative methods in electronic structure N. Two-center matrix elements: expressions for arbitrary angular momentum l O. Dirac equation and spin-orbit interaction P. Berry phase, curvature and Chern numbers Q. Quantum Hall effect and edge conductivity R. Codes for electronic structure calculations for solids References Index.
Preface Acknowledgments Notation Part I. Overview and background topics: 1. Introduction 2. Overview 3. Theoretical background 4. Periodic solids and electron bands 5. Uniform electron gas and sp-bonded metals Part II. Density functional theory: 6. Density functional theory: foundations 7. The Kohn¿Sham auxiliary system 8. Functionals for exchange and correlation I 9. Functionals for exchange and correlation II Part III. Important preliminaries on atoms: 10. Electronic structure of atoms 11. Pseudopotentials Part IV. Determination of electronic structure: the basic methods: 12. Plane waves and grids: basics 13. Plane waves and real space methods: full calculations 14. Localized orbitals: tight-binding 15. Localized orbitals: full calculations 16. Augmented functions: APW, KKR, MTO 17. Augmented functions: linear methods 18. Locality and linear scaling O(N) methods Part V. From Electronic Structure to Properties of Matter: 19. Quantum molecular dynamics (QMD) 20. Response functions: phonons, magnons, . . . 21. Excitation spectra and optical properties 22. Surfaces, interfaces, and lower dimensional systems 23. Wannier functions 24. Polarization, localization, and Berry phases Part VI. Electronic Structure and Topology: 25. Topology of the electronic structure of a crystal: introduction 26. Two band models: Berry phase, winding and topology 27. Topological insulators I: Two dimensions 28. Topological insulators II: Three dimensions Part VII. APPENDICES: A. Functional equations B. LSDA and GGA functionals C. Adiabatic approximation D. Perturbation Theory, response functions and Green's functions E. Dielectric functions and optical properties F. Coulomb interactions in extended systems G. Stress from electronic structure H. Energy and stress densities I. Alternative force expressions J. Scattering and phase shifts K. Useful relations and formulas L. Numerical methods M. Iterative methods in electronic structure N. Two-center matrix elements: expressions for arbitrary angular momentum l O. Dirac equation and spin-orbit interaction P. Berry phase, curvature and Chern numbers Q. Quantum Hall effect and edge conductivity R. Codes for electronic structure calculations for solids References Index.
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