Buch, Englisch, 536 Seiten, Format (B × H): 170 mm x 244 mm, Gewicht: 924 g
Concepts and Applications
Buch, Englisch, 536 Seiten, Format (B × H): 170 mm x 244 mm, Gewicht: 924 g
ISBN: 978-0-19-884193-7
Verlag: OXFORD UNIV PR
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.
Autoren/Hrsg.
Fachgebiete
- Naturwissenschaften Physik Thermodynamik Festkörperphysik, Kondensierte Materie
- Naturwissenschaften Physik Angewandte Physik Biophysik
- Naturwissenschaften Physik Quantenphysik Atom- und Molekülphysik
- Naturwissenschaften Biowissenschaften Biochemie (nichtmedizinisch)
- Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde
- Naturwissenschaften Biowissenschaften Angewandte Biologie Biophysik
- Naturwissenschaften Physik Angewandte Physik Chemische Physik
- Naturwissenschaften Chemie Physikalische Chemie
Weitere Infos & Material
- 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
