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Excited states from time-dependent density functional theory

Author: Peter Elliott, Kieron Burke, Filipp Furche
Url: http://arxiv.org/abs/cond-mat/0703590
Format: Ps,Pdf
Year: 2007
Category: TDDFT
Pages: 38
Clicks: 231

Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from ground-state DFT. We show the basic formalism, and illustrate with simple examples. We discuss its implementation and possible sources of error. We discuss many of the major successes and challenges of the theory, including weak fields, strong fields, continuum states, double excitations, charge transfer, high harmonic generation, multiphoton ionization, electronic quantum control, van der Waals interactions, transport through single molecules, currents, quantum defects, and, elastic electron-atom scattering.

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