The embedding method for electronic structure /

The embedding method is a way of solving the Schrödinger equation for electrons in a region of space joined to a substrate. It is a flexible method, as well as surface electronic structure, it can be used to study interfaces, adsorbates, conductance through molecules and confined electrons, and eve...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Inglesfield, J. E. (John E.), 1945- (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Bristol [England] (Temple Circus, Temple Way, Bristol BS1 6HG, UK) : IOP Publishing, [2015]
Colección:IOP (Series). Release 2.
IOP expanding physics.
Temas:
Electronic structure.
Surfaces (Physics)
SCIENCE / Physics / Mathematical & Computational.
Condensed matter physics (liquid state & solid state physics)
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Preface
  • 1. Introduction
  • 1.1. A brief history of embedding
  • 1.2. Overview
  • 1.3. A note on Green functions
  • 1.4. Units
  • 2. The variational embedding method
  • 2.1. The variational principle
  • 2.2. The embedded Schrödinger equation
  • 2.3. A first application
  • 2.4. The embedded Green function
  • 2.5. Application to continuum states
  • 2.6. Resonances and complex eigenvalues
  • 3. Embedding at surfaces
  • 3.1. Surface embedding and the embedding surface
  • 3.2. Embedded surface calculations
  • 3.3. First results
  • 3.4. Sub-volume embedding
  • 3.5. Embedding with buffer regions
  • 3.6. The transfer matrix and embedding
  • 3.7. Embedding an isolated adsorbate
  • 4. Electrons at surfaces
  • 4.1. Surface states and surface resonances
  • 4.2. Image states
  • 4.3. Screening of an external field
  • 4.4. Adsorbates
  • 5. Confined electrons and embedding
  • 5.1. Variational principle for confined systems
  • 5.2. Confined H atom
  • 5.3. Surface state confinement by islands on Ag(111)
  • 5.4. Electron transport through nanostructures
  • 5.5. Mixed boundary conditions
  • 5.6. Linear dependence
  • 6. Tight-binding and the embedding self-energy
  • 6.1. LCAO embedding
  • 6.2. The Grimley-Newns chemisorption model
  • 6.3. Finite differences and tight-binding
  • 6.4. LCAO codes for the self-energy
  • 7. Electron transport
  • 7.1. The embedding potential and transport
  • 7.2. Transport with localized basis functions
  • 7.3. LCAO transport calculations
  • 8. Relativistic embedding
  • 8.1. Embedding the Dirac equation
  • 8.2. Embedded surface calculations with the Dirac equation
  • 8.3. The scalar-relativistic equation + spin-orbit coupling
  • 9. Embedding in electromagnetism
  • 9.1. Embedding Maxwell's equations
  • 9.2. Embedding dielectric spheres
  • 9.3. Plasmonics of metal cylinders
  • 9.4. Good conductors
  • 9.5. Conclusions
  • 10. Time-dependent embedding
  • 10.1. Time-dependent embedding formalism
  • 10.2. Model atomic problem
  • 10.3. Time evolution of extended states
  • 10.4. Excitation of electrons at the Cu(111) surface
  • 10.5. Time-dependent embedding in a localized basis
  • 10.6. Conclusions
  • 11. Connections
  • 11.1. Embedding and R-matrix theory
  • 11.2. Resonant states.

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