TIME DEPENDENT DENS-FUNCT THEORY OGT C

1. Auflage 2011
ISBN: 978-0-19-956302-9
Verlag: ACADEMIC

Buch, Englisch, 542 Seiten, Format (B × H): 175 mm x 250 mm, Gewicht: 1104 g

Reihe: Oxford Graduate Texts

Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of interacting electronic many-body systems formally exactly and in a practical and efficient manner. TDDFT has become the leading method for calculating excitation energies and optical properties of large molecules, with accuracies that rival traditional wave-function based methods, but at a fraction of the computational cost.

This book is the first graduate-level text on the concepts and applications of TDDFT, including many examples and exercises, and extensive coverage of the literature.

The book begins with a self-contained review of ground-state DFT, followed by a detailed and pedagogical treatment of the formal framework of TDDFT. It is explained how excitation energies can be calculated from linear-response TDDFT. Among the more advanced topics are time-dependent current-density-functional theory, orbital functionals, and many-body theory. Many applications are discussed, including molecular excitations, ultrafast and strong-field phenomena, excitons in solids, van der
Waals interactions, nanoscale transport, and molecular dynamics.

Zielgruppe

Graduate students and postgraduate scientists in theoretical and computational chemistry, biochemistry, physical chemistry, physics, materials science, and nanoscience.

Autoren/Hrsg.

Ullrich

Ullrich, Carsten A.

Fachgebiete

• Naturwissenschaften Physik Angewandte Physik Chemische Physik
• Naturwissenschaften Chemie Physikalische Chemie Quantenchemie, Theoretische Chemie
• Technische Wissenschaften Technik Allgemein Nanotechnologie

Inhaltsverzeichnis

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

Über Autor(innen)

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

Carsten Ullrich is Associate Professor of Physics at the University of Missouri-Columbia.