Electronic Structure pdf epub mobi txt 電子書 下載2025

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.
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