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
2 - Overview
from Part I - Overview and background topics
Published online by Cambridge University Press: 05 June 2012
- 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
Summary
Summary
Theoretical analysis of the electronic structure of matter provides understanding and quantitative methods that describe the great variety of phenomena observed. A list of these phenomena reads like the contents of a textbook on condensed matter physics, which naturally divides into ground state and excited state electronic properties. The aim of this chapter is to provide an introduction to electronic structure without recourse to mathematical formulas; the purpose is to lay out the role of electrons in determining the properties of matter and to present an overview of the challenges for electronic structure theory.
The properties of matter naturally fall into two categories determined, respectively, by the electronic ground state and by electronic excited states. This distinction is evident in the physical properties of materials and also determines the framework for theoretical understanding and development of the entire field of electronic structure. In essence, the list of ground state and excited state electronic properties is the same in most textbooks [84, 86, 88] on condensed matter physics:
Ground state: cohesive energy, equilibrium crystal structure, phase transitions between structures, elastic constants, charge density, magnetic order, static dielectric and magnetic susceptibilities, nuclear vibrations and motion (in the adiabatic approximation), and many other properties.
Excited states: low-energy excitations in metals involved in specific heat, Pauli spin susceptibility, transport, etc; higher energy excitations that determine insulating gaps in insulators, optical properties, spectra for adding or removing electrons, and many other properties.
- Type
- Chapter
- Information
- Electronic StructureBasic Theory and Practical Methods, pp. 11 - 51Publisher: Cambridge University PressPrint publication year: 2004
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