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

Time-Dependent Density-Functional Theory: Concepts and Applications

byCarsten A. Ullrich

Hardcover | January 15, 2012

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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.

About The Author

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

Details & Specs

Title:Time-Dependent Density-Functional Theory: Concepts and ApplicationsFormat:HardcoverDimensions:536 pages, 9.69 × 6.73 × 0.03 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