Time-Dependent Density-Functional Theory

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Sprache: Englisch

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Beschreibung

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.

Über den Autor

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

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

Details

Erscheinungsjahr:	2019
Genre:	Importe , Physik
Rubrik:	Naturwissenschaften & Technik
Medium:	Taschenbuch
Inhalt:	Kartoniert / Broschiert
ISBN-13:	9780198841937
ISBN-10:	0198841930
Sprache:	Englisch
Einband:	Kartoniert / Broschiert
Autor:	Ullrich, Carsten A.
Hersteller:	OXFORD UNIV PR
Verantwortliche Person für die EU:	Libri GmbH, Europaallee 1, D-36244 Bad Hersfeld, gpsr@libri.de
Maße:	244 x 170 x 29 mm
Von/Mit:	Carsten A. Ullrich
Erscheinungsdatum:	30.06.2019
Gewicht:	0,924 kg