Excited states from time-dependent density functional theory

Details Excited states from time-dependent density functional theory Excited states from time-dependent density functional theory

2007-03-22

arxiv.org/abs/cond-mat/0703590v1

Physics

Condensed Matter

Materials Science

38 pages, 17 figures and 11 tables. Submitted to Reviews of Computational Chemistry. Caution: Large File

Scientific paper

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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