Electronic Structure: Basic Theory and Practical Methods

ISBN-13: 9781108429900 / Angielski / Twarda / 2020 / 788 str.

Richard M. Martin

Opis

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.

Recenzje

'… this 2nd edition is … very welcome and timely, as it has been significantly expanded to cover the 'new' topics. The core of the book remains unchanged in scope, focusing on 'independent particle methods' such as DFT and Hartree-Fock theory, and their extensions. This is … a worthy … and is strongly recommended for anyone working in the field of electronic structure.' Matt Probert, Contemporary Physics

Spis treści

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.