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ullrich carsten a. - time-dependent density-functional theory

Time-Dependent Density-Functional Theory Concepts and Applications




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Genere:Libro
Lingua: Inglese
Pubblicazione: 05/2019





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 - 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




Autore

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










Altre Informazioni

ISBN:

9780198841937

Condizione: Nuovo
Collana: Oxford Graduate Texts
Dimensioni: 244 x 28.0 x 164 mm Ø 908 gr
Formato: Brossura
Pagine Arabe: 536


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