Time-dependent density-functional theory : concepts and applications
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Time-dependent density-functional theory : concepts and applications
（Oxford graduate texts）
Oxford University Press, 2012
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Description and Table of Contents
Description
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.
Table of Contents
- 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
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