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Time-Dependent Density Functional Theory

Time-Dependent Density Functional Theory
Author: Marques, M.A.L. Gross
Url: http://users.physik.fu-berlin.de/~ag-gross/articles/pdf/MG03.pdf
Format: Pdf
Year: 2003
Category: TDDFT
Pages: 42
Clicks: 1344

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 clear: 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.

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