Time-Dependent Density-Functional Theory: Concepts and Applications

by Carsten A. Ullrich

Overview

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.

Product Details

ISBN-13:	9780198841937
Publisher:	Oxford University Press
Publication date:	06/30/2019
Series:	Oxford Graduate Texts
Edition description:	Reprint
Pages:	536
Product dimensions:	9.60(w) x 6.70(h) x 1.20(d)

About the Author

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

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

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