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J Chem Phys. 2004 Apr 1;120(13):5932-7.

Double excitations within time-dependent density functional theory linear response.

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  • 1Department of Physics and Astronomy, City University of New York and Hunter College, New York, New York 10021, USA. nmaitra@hunter.cuny.edu

Abstract

Within the adiabatic approximation, time-dependent density functional theory yields only single excitations. Near states of double excitation character, the exact exchange-correlation kernel has a strong dependence on frequency. We derive the exact frequency-dependent kernel when a double excitation mixes with a single excitation, well separated from the other excitations, in the limit that the electron--electron interaction is weak. Building on this, we construct a nonempirical approximation for the general case, and illustrate our results on a simple model.

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