Electronic structure : basic theory and practical methods(电子结构：基本理论与实用方法)
发布日期:2007-04-30 浏览次
[内容简介]
A graduate textbook in condensed matter physics
[目次]
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 bending;
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. Wanner 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.
【关闭】
新书报道