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Time-Dependent Density-Functional Theory

Concepts and Applications

Carsten A. Ullrich

May 2019

ISBN: 9780198841937

536 pages
Paperback
246x171mm

In Stock

Oxford Graduate Texts

Price: £36.99

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

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Description

Time-dependent density-functional theory (TDDFT) is a quantum mechanical approach for the dynamical properties of electrons in matter. It's widely used in (bio)chemistry and physics to calculate molecular excitation energies and optical properties of materials. This is the first graduate-level text on the formal framework and applications of TDDFT.

  • First, comprehensive, self contained textbook in the field of TDDFT, written by a leader in the field
  • The book has a strong emphasis on a pedagogical treatment, with many examples and 125 exercises
  • Suitable as a textbook or companion book for graduate courses in electronic structure theory, theoretical spectroscopy, theoretical and computational chemistry, materials science and many other topics
  • The book presents an overview of the state of the art of the field of TDDFT, with over 800 references
  • Many additional resources are contained in the appendices, including a long list of review literature and available computer codes

About the Author(s)

Carsten A. Ullrich, Department of Physics and Astronomy, University of Missouri - Columbia

Carsten A. Ullrich, Department of Physics and Astronomy, University of Missouri - Columbia.

Table of Contents

    1:Introduction
    2:Review of ground-state density-functional theory
    3:Fundamental existence theorems
    4:Time-dependent Kohn-Sham scheme
    5:Time-dependent observables
    6:Properties of the time-dependent xc potential
    7:The formal framework of linear-response TDDFT
    8:The frequency-dependent xc kernel
    9:Applications in atomic and molecular systems
    10:Time-dependent current-DFT
    11:Time-dependent optimized effective potential
    12:Extended systems
    13:TDDFT and many-body theory
    14:Long-range correlations and dispersion interactions
    15:Nanoscale transport and molecular junctions
    16:Strong-field phenomena and optimal control
    17:Nuclear motion
    A:Atomic units
    B:Functionals and functional derivatives
    C:Densities and density matrices
    D:Hartree-Fock and other wave-function approaches
    E:Constructing the xc potential from a given density
    F:DFT for excited states
    G:Systems with noncollinear spin
    H:The dipole approximation
    I:A brief review of classical fluid dynamics
    J:Constructing the scalar from the tensor xc kernel
    K:Semiconductor quantum wells
    L:TDDFT in a Lagrangian frame
    M:Inversion of the dielectric matrix
    N:Review literature in DFT and many-body theory
    O:TDDFT computer codes

Reviews

"This is a very pedagogical introduction to the central ideas of time-dependent density-functional theory. The theory is described in depth and illustrated with many insightful examples and applications in atomic, molecular and condensed matter physics. This is a valuable book for both students and researchers." - Robert van Leeuwen, University of Jyväskylä

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