Book contents
- Frontmatter
- Contents
- Preface
- I Classical mathematics and physics
- II Bound states in quantum mechanics
- III Continuum states and scattering theory
- 7 Multiple scattering theory for molecules and solids
- 8 Variational methods for continuum states
- 9 Electron-impact rovibrational excitation of molecules
- IV Field theories
- References and bibliography
- Index
7 - Multiple scattering theory for molecules and solids
Published online by Cambridge University Press: 23 December 2009
- Frontmatter
- Contents
- Preface
- I Classical mathematics and physics
- II Bound states in quantum mechanics
- III Continuum states and scattering theory
- 7 Multiple scattering theory for molecules and solids
- 8 Variational methods for continuum states
- 9 Electron-impact rovibrational excitation of molecules
- IV Field theories
- References and bibliography
- Index
Summary
For direct N-electron variational methods, the computational effort increases so rapidly with increasing N that alternative simplified methods must be used for calculations of the electronic structure of large molecules and solids. Especially for calculations of the electronic energy levels of solids (energy-band structure), the methodology of choice is that of independent-electron models, usually in the framework of density functional theory [189, 321, 90]. When restricted to local potentials, as in the local-density approximation (LDA), this is a valid variational theory for any N-electron system. It can readily be applied to heavy atoms by relativistic or semirelativistic modification of the kinetic energy operator in the orbital Kohn–Sham equations [229, 384].
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- Publisher: Cambridge University PressPrint publication year: 2002