Virtual synthesis of nanosystems by design : from first principles to applications /

This is the only book on a novel fundamental method that uses quantum many body theoretical approach to synthesis of nanomaterials by design. This approach allows the first-principle prediction of transport properties of strongly spatially non-uniform systems, such as small QDs and molecules, where...

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Detalles Bibliográficos
Clasificación:Libro Electrónico
Autor principal: Pozhar, Liudmila A. (Autor)
Formato: Electrónico eBook
Idioma:Inglés
Publicado: Amsterdam : Elsevier, [2015]
Colección:Elsevier insights.
Temas:
Nanoelectromechanical systems.
Nanostructured materials > Synthesis.
Many-body problem.
Nanosyst�emes �electrom�ecaniques.
Nanomat�eriaux > Synth�ese.
Probl�eme des N corps.
TECHNOLOGY & ENGINEERING > Engineering (General)
TECHNOLOGY & ENGINEERING > Reference.
Acceso en línea:Texto completo
Tabla de Contenidos:
  • Cover; Title Page; Copyright Page; Contents; Preface; Part One
  • Quantum Statistical Mechanics Fundamentals; 1
  • Transport Properties of Spatially Inhomogeneous Quantum Systems From the First Principles; 1.1
  • Introduction; 1.2
  • Charge and spin transport in spatially inhomogeneous quantum systems; 1.2.1
  • Expectation values of the charge and current densities; 1.2.2
  • Space-time Fourier transforms of the expectation values of the charge and current densities; 1.2.3
  • Space-time Fourier transforms of the generalized susceptibility and microcurrent-microcurrent EGFs.
  • 1.2.4
  • Generalized longitudinal sum rule1.2.5
  • Dielectric permittivity of a spatially inhomogeneous quantum system in a weak external electromagnetic field; 1.2.6
  • Generalized susceptibility of a spatially inhomogeneous quantum system in a weak external electromagnetic field; 1.2.7
  • Longitudinal quantum conductivity of a spatially inhomogeneous system in a weak external electromagnetic field; 1.2.8
  • Transversal conductivity of a spatially inhomogeneous quantum system in a weak external electromagnetic field; 1.2.8.1
  • Induced magnetic moment and the magnetic permeability.
  • 1.2.8.2
  • Transversal conductivity of a spatially inhomogeneous quantum system in a weak external electromagnetic field1.3
  • Optical properties: the tensor of refractive indices; 1.4
  • Calculation of equilibrium Green's functions; 1.5
  • Zubarev-Tserkovnikov's pojection operator method; 1.5.1
  • Definitions and the major properties of two-time temperature GFs used in statistical physics; 1.5.2
  • ZT projection operator method: energy-dependent representation; 1.5.3
  • ZT projection operator method: time-dependent representation.
  • 1.5.4
  • Advantages and shortcomings of the ZT projection operator method1.5.5
  • Prospects of applications of the ZT projection operator method to include finite and/or spatially inhomogeneous qua ... ; References; 2
  • Quantum Properties of Small Systems at Equilibrium: First Principle Calculations; 2.1
  • Introduction; 2.2
  • Variational methods; 2.2.1
  • The variation theorem and extended variation method; 2.2.2
  • Non-degenerate perturbation theory and the variation-perturbation method; 2.2.3
  • Perturbation theory treatment of degenerate energy levels.
  • 2.2.4
  • Spin components of wavefunctions and the Slater determinants2.2.5
  • Variation modification of the Slater determinants; 2.3
  • The Hartree-Fock self-consistent field method; 2.3.1
  • The Hartree self-consistent field method; 2.3.2
  • The Hartree-Fock SCF method for molecules; 2.3.3
  • The matrix elements of the Fock operator and calculation of physically meaningful quantities; 2.4
  • Configuration interactions; 2.5
  • The M�ller-Plesset (MP) perturbation theory; 2.6
  • The coupled-cluster approximation; 2.7
  • Basis function sets; 2.8
  • Ab initio software packages and their use.
  • 2.9
  • The virtual synthesis method.

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