Time-Dependent Density-Functional Theory

NOTE EDITORE

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.

SOMMARIO

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

AUTORE

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

ALTRE INFORMAZIONI

• Condizione: Nuovo
• ISBN: 9780199563029
• Collana: Oxford Graduate Texts
• Dimensioni: 254 x 31.0 x 178 mm Ø 1170 gr
• Formato: Copertina rigida
• Illustration Notes: 160 b/w illustrations
• Pagine Arabe: 542