Time-Dependent Density-Functional Theory

Concepts and Applications

AvCarsten A. Ullrich

Häftad, Engelska, 2019

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Beskrivning

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.

Produktinformation

Utgivningsdatum:2019-05-14
Mått:164 x 244 x 28 mm
Vikt:908 g
Format:Häftad
Språk:Engelska
Serie:Oxford Graduate Texts
Antal sidor:536
Förlag:OUP OXFORD
ISBN:9780198841937

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Mer om författaren

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

Recensioner i media

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.

Innehållsförteckning

1: Introduction2: Review of ground-state density-functional theory3: Fundamental existence theorems4: Time-dependent Kohn-Sham scheme5: Time-dependent observables6: Properties of the time-dependent xc potential7: The formal framework of linear-response TDDFT8: The frequency-dependent xc kernel9: Applications in atomic and molecular systems10: Time-dependent current-DFT11: Time-dependent optimized effective potential12: Extended systems13: TDDFT and many-body theory14: Long-range correlations and dispersion interactions15: Nanoscale transport and molecular junctions16: Strong-field phenomena and optimal control17: Nuclear motionA: Atomic unitsB: Functionals and functional derivativesC: Densities and density matricesD: Hartree-Fock and other wave-function approachesE: Constructing the xc potential from a given densityF: DFT for excited statesG: Systems with noncollinear spinH: The dipole approximationI: A brief review of classical fluid dynamicsJ: Constructing the scalar from the tensor xc kernelK: Semiconductor quantum wellsL: TDDFT in a Lagrangian frameM: Inversion of the dielectric matrixN: Review literature in DFT and many-body theoryO: TDDFT computer codes