Book contents
- Frontmatter
- Contents
- 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 simple metals
- Part II Density functional theory
- Part III Important preliminaries on atoms
- Part IV Determination of electronic structure: the three basic methods
- Part V Predicting properties of matter from electronic structure – recent developments
- Appendix A Functional equations
- Appendix B LSDA and GGA functionals
- Appendix C Adiabatic approximation
- 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
- Appendix O Units and conversion factors
- References
- Index
3 - Theoretical background
from Part I - Overview and background topics
Published online by Cambridge University Press: 05 June 2012
Book contents
- Frontmatter
- Contents
- 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 simple metals
- Part II Density functional theory
- Part III Important preliminaries on atoms
- Part IV Determination of electronic structure: the three basic methods
- Part V Predicting properties of matter from electronic structure – recent developments
- Appendix A Functional equations
- Appendix B LSDA and GGA functionals
- Appendix C Adiabatic approximation
- 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
- Appendix O Units and conversion factors
- References
- Index
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- Electronic StructureBasic Theory and Practical Methods, pp. 52 - 72Publisher: Cambridge University PressPrint publication year: 2004