Time-Dependent Density-Functional Theory: Concepts and ApplicationsTime-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 |
Other editions - View all
Time-Dependent Density-Functional Theory: Concepts and Applications Carsten A. Ullrich Limited preview - 2011 |
Time-dependent Density-functional Theory: Concepts and Applications Carsten A. Ullrich No preview available - 2019 |
Time-Dependent Density-Functional Theory: Concepts and Applications Carsten Ullrich No preview available - 2012 |
Common terms and phrases
adiabatic adiabatic approximation ALDA atoms calculated Casida Chapter Chem correlation energy Coulomb current density d³r defined Density Functional Theory density functionals density matrix dependence derivative dipole discuss dynamics eigenvalues electric field exact excitation energies excitonic Exercise external potential finite formalism frequency frequency-dependent given Green's functions ground-state density Hamiltonian Hartree homogeneous electron liquid initial integral interaction ionization Kohn Kohn-Sham equation Kohn-Sham orbitals laser pulse Leeuwen linear linear-response many-body system matrix molecular molecules no(r nonadiabatic obtained oscillations parameter particle number permission from APS perturbation Phys plasmon propagation quantum response function Runge-Gross Schrödinger equation Section single-particle Slater determinant spatial spectra spectrum spin t₁ TDDFT TDKS TDKS equation TDOEP theorem theory time-dependent density time-dependent Schrödinger equation Ullrich vector potential velocity Vignale wave function x-only xc energy xc functionals xc kernel xc potential