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Time-Dependent Density-Functional Theory : Concepts and Applications - Carsten A. Ullrich

Time-Dependent Density-Functional Theory

Concepts and Applications

Hardcover Published: 22nd December 2011
ISBN: 9780199563029
Number Of Pages: 536

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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.

Industry 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 Jyvaskyla *

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

ISBN: 9780199563029
ISBN-10: 0199563020
Series: Oxford Graduate Texts
Audience: Tertiary; University or College
Format: Hardcover
Language: English
Number Of Pages: 536
Published: 22nd December 2011
Publisher: Oxford University Press
Country of Publication: GB
Dimensions (cm): 25.4 x 17.8  x 3.1
Weight (kg): 1.2

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