Time-Dependent Density-Functional Theory: Concepts and Applications

Hardcover | January 15, 2012

byCarsten A. Ullrich

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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 largemolecules, 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-dependentcurrent-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.

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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 largemolecules, with accuracies that rival traditional wa...

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

other books by Carsten A. Ullrich

Format:HardcoverDimensions:536 pages, 9.69 × 6.73 × 0.98 inPublished:January 15, 2012Publisher:Oxford University PressLanguage:English

The following ISBNs are associated with this title:

ISBN - 10:0199563020

ISBN - 13:9780199563029

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Table of Contents

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