Electronic Structure

Richard Martin is Professor of Physics at the University of Illinois, Urbana-Champaign. He is a recipient of the Alexander von Humboldt Senior Scientist Award, and is a fellow of the American Physical Society (APS) and the American Association for the Advancement of Science. He has served on several editorial boards of the APS, including Physical Review and Physical Review Letters, and Reviews of Modern Physics where he was associate editor for condensed matter theory.

Preface; Acknowledgements; 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 simple metals; Part II. Density Functional Theory: 6. Density functional theory: foundations; 7. The Kohn–Sham ansatz; 8. Functionals for exchange and correlation; 9. Solving the Kohn–Sham equations; Part III. Important Preliminaries on Atoms: 10. Electronic structure of atoms; 11. Pseudopotentials; Part IV. Determination of Electronic Structure, The Three Basic Methods: 12. Plane waves and grids: basics; 13. Plane waves and grids: full calculations; 14. Localized orbitals: tight binding; 15. Localized orbitals: full calculations; 16. Augmented functions: APW, KKR, MTO; 17. Augmented functions: linear methods; Part V. Predicting Properties of Matter from Electronic Structure – Recent Developments: 18. Quantum molecular dynamics (QMD); 19. Response functions: photons, magnons …; 20. Excitation spectra and optical properties; 21. Wannier functions; 22. Polarization, localization and Berry's phases; 23. Locality and linear scaling O (N) methods; 24. Where to find more; Appendixes; References; Index.