Conceptual foundations of materials : a standard model for ground- and excited-state properties /

The goal of this Volume "Conceptual Foundations of Materials: A standard model for ground- and excited-state properties" is to present the fundamentals of electronic structure theory that are central to the understanding and prediction of materials phenomena and properties. The emphasis is...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Otros Autores: Louie, Steven G., 1949-, Cohen, Marvin L.
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam ; Boston : Elsevier, 2006.
Edición:1st ed.
Colección:Contemporary concepts of condensed matter science.
Temas:
Electronic structure.
Matter > Electric properties.
Structure �electronique.
SCIENCE > Nanoscience.
Elektronenstruktur
Festk�orper
Acceso en línea:Texto completo
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Tabla de Contenidos:
  • 1. Overview
  • A Standard Model of Solids
  • 1.1 Background
  • 1.2 The Hamiltonian
  • 1.3 Emperical models
  • 1.4 Ab initio calculations
  • 1.5 Other sections
  • 2. Predicting Materials and Properties
  • Theory of the Ground and Excited States
  • 2.1 Introduction
  • 2.2 The ground state and density functional formulism
  • 2.3 Ab initio pseudopotentials
  • 2.4 Electronic, structural, vibrational and other ground-state properties
  • 2.5 Electron-phonon interaction and superconductivity
  • 2.6 Excited states, spectroscopic properties, and Green's functions
  • 2.7 Single-particle Green's function and electron self energy
  • 2.8 The GW approximation
  • 2.9 Quasiparticle excitations in materials
  • 2.10 Electron-hole excitations and the Bethe-Salpeter equation
  • 2.11 Optical properties of solids, surfaces, and nanostructures
  • 2.12 Spectroscopic properties of nanotubes
  • a novel 1D system
  • 2.13 Summary and perspectives
  • 3. Ab Initio Molecular Dynamics
  • Dynamics and Thermodynamic Properties
  • 3.1 Molecular Dynamics
  • 3.2 Potential energy surface and electronic structure
  • 3.3 Ab-initio Molecular Dynamics: the Car-Parrinello approach
  • 3.4 Numerical implementation
  • 3.5 An illustrative application: liquid water
  • 3.6 Phase diagrams from first-principles
  • 3.7 Rare events
  • 3.8 Omissions, perspectives and open issues
  • 4. Structure and Electronic Properties of Complex Materials: Clusters, Liquids and Nanocrystals
  • 4.1 Introduction
  • 4.2 The electronic structure problem
  • 4.3 Solving the Kohn-Sham problem
  • 4.4 Simulating liquid silicon
  • 4.5 Properties of confined systems: clusters
  • 4.6 Quantum confinement in nanocrystals and dots
  • 5. Quantum Electrostatics of Insulators
  • Polarization, Wannier Functions, and Electric Fields
  • 5.1 Introduction
  • 5.2 The polarization
  • 5.3 Outline of density-functional perturbation theory
  • 5.4 The Berry-phase theory of polarization
  • 5.5 Reformulation in terms of Wannier functions
  • 5.6 The quantum of polarization and the surface charge theorem
  • 5.7 Treatment of finite electric fields
  • 5.8 Conclusions
  • 6. Electron Transport
  • 6.1 Introduction
  • 6.2 Conductivity
  • 6.3 Conductance versus conductivity ; the point contact
  • 6.4 Kubo and other formulas
  • 6.5 Supercurrent and Andreev reflection
  • 6.6 Bloch-Boltzmann theory
  • 6.7 Kondo effect and resistivity minimum in metals
  • 6.8 Dirty Fermi liquids and intrinsically diffusive states
  • 6.9 Weak localization and quantum corrections
  • 6.10 Neutron, photoemission, and infrared spectroscopies
  • 6.11 Semiconductors and the metal/insulator transition
  • 6.12 Coulomb blockade
  • 6.13 Coulomb gap.

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