Electronic Structure: Basic Theory and Practical Methods

Description:

The study of the electronic structure of materials is at a momentous stage, with the emergence of new computational methods and theoretical approaches. This volume provides an introduction to the field and describes its conceptual framework, the capabilities of present methods, limitations, and challenges for the future. Many properties of materials can now be determined directly from the fundamental equations of quantum mechanics, bringing new insights into critical problems in physics, chemistry, and materials science.

 

Table of Contents:

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. The Three Basic Methods for Electronic Structure: 12. Plane waves and grids: basics; 13. Plane waves and grids: full calculations; 14. Localized orbits: tight binding; 15. Localized orbits: 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; Appendix A. Functional equations; Appendix B. LSDA and GGA functionals; Appendix C. Adiabatic approximations; Appendix D. 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. Code for empirical pseudopotential and tight-binding: schematic description; Appendix O. Units and conversion factors.