Literature DB >> 15267474

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

Neepa T Maitra1, Fan Zhang, Robert J Cave, Kieron Burke.   

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.

Year:  2004        PMID: 15267474     DOI: 10.1063/1.1651060

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  19 in total

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8.  First-Principles Prediction of Wavelength-Dependent Product Quantum Yields.

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Journal:  J Phys Chem Lett       Date:  2018-07-06       Impact factor: 6.475

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Journal:  Phys Chem Chem Phys       Date:  2018-10-03       Impact factor: 3.676

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