Journal
CHEMICAL PHYSICS
Volume 391, Issue 1, Pages 110-119Publisher
ELSEVIER
DOI: 10.1016/j.chemphys.2011.03.020
Keywords
TDDFT; DFT; Kohn-Sham; Double excitations; Linear-response; Quadratic response; Second-order response; Autoionization; Semiclassical; Frozen Gaussian; Density matrix; Density functional; Adiabatic approximation
Funding
- National Science Foundation [CHE-0647913]
- Cottrell Scholar Program of Research Corporation
- NIH [GM007823-30]
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The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double-excitation character. We discuss how double-excitations are at the root of some of the most challenging problems for TDDFT today. We then present new results for (i) the calculation of autoionizing resonances in the helium atom, (ii) understanding the nature of the double excitations appearing in the quadratic response function, and (iii) retrieving double-excitations through a real-time semiclassical approach to correlation in a model quantum dot. (C) 2011 Published by Elsevier B. V.
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