Time-Dependent Density-Functional Theory: Concepts and Applications

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OUP Oxford, 2012 - Science - 526 pages
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.
 

Contents

Introduction
1
Review of groundstate densityfunctional theory
10
The basic formalism of TDDFT
43
Linear response and excitation energies
121
Further developments
211
Special topics
331
Atomic units
416
Functionals and functional derivatives
419
Systems with noncollinear spins
439
The dipole approximation
445
A brief review of classical fluid dynamics
450
Constructing the scalar xc kernel from the tensor xc kernel
455
Semiconductor quantum wells
458
TDDFT in a Lagrangian frame
465
Inversion of the dielectric matrix
477
Review literature on DFT and manybody theory
479

Densities and density matrices
422
HartreeFock and other wavefunction approaches
425
Constructing the xc potential from a given density
429
DFT for excited states
434
TDDFT computer codes
482
References
484
Index
511
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About the author (2012)

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