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Time-dependent density-functional theory : concepts and applications / Carsten Ullrich.

Por: Tipo de material: TextoTextoIdioma: Inglés Series Oxford graduate textsFecha de copyright: Oxford ; New York : Oxford University Press, 2012Edición: First EditionDescripción: xiv, 526 pages : illustrations ; 26 cmISBN:
  • 9780199563029 (hbk.)
  • 0199563020 (hbk.)
Tema(s): Clasificación CDD:
  • 541.28 23
Clasificación LoC:
  • QC20.7.D43 U45 2012
Contenidos parciales:
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.
Resumen: 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.
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Tipo de ítem Biblioteca actual Signatura Copia número Estado Fecha de vencimiento Código de barras Reserva de ítems
Colección general Colección general Biblioteca Yachay Tech 541.28 U42t 2012 (Navegar estantería(Abre debajo)) Ej. 1 Disponible 005632
Colección general Colección general Biblioteca Yachay Tech 541.28 U42t 2012 (Navegar estantería(Abre debajo)) Ej. 2 Disponible 005633
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Includes index.

Includes bibliographical references (p. [484]-510).

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.

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.

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