Time-Dependent Density Functional Theory

by Miguel A.L. Marques (Editor), Carsten A. Ullrich (Editor), Fernando Nogueira (Editor)

Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state density-functional theory (DFT) to the treatment of excitations and of more general time-dependent phenomena. TDDFT can be viewed as an alternative formulation of time-dependent quantum mechanics but, in contrast to the normal approach that relies on wave-functions and on the many-body Schrödinger equation, its basic variable is the one-body electron density, n(r, t). The advantages are The many-body wave-function, a function in a 3N-dimensional space (where N is the number of electrons in the system), is a very complex mathematical object, while the density is a simple function that depends solely on the 3-dimensional vector r. The standard way to obtain n(r, t) is with the help of a fictitious system of noninteracting electrons, the Kohn-Sham system. The final equations are simple to tackle numerically, and are routinely solved for systems with a large number of atoms. These electrons feel an effective potential, the time-dependent Kohn-Sham potential. The exact form of this potential is unknown, and has therefore to be approximated.

628 pages, Hardcover

First published January 1, 2006