Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory
Gritsenko O, Van Gisbergen S, Görling A, Baerends EJ (2000)
Publication Type: Journal article, Original article
Publication year: 2000
Journal
Original Authors: Gritsenko O.V., Van Gisbergen S.J.A., Görling A., Baerends E.J.
Publisher: American Institute of Physics (AIP)
City/Town: Woodbury, NY, United States
Book Volume: 113
Pages Range: 8478-8489
Journal Issue: 19
DOI: 10.1063/1.1318750
Abstract
The excitation energies of the dissociating H molecule were calculated by the time-dependent density functional theory (TDDFT). The breakdown of spatial local approximation for the kernel led to the failure of adiabatic local density approximation (ALDA). The complex structure of the function f was depicted by various matrix elements as a function of the bond distance. The origin of the field-counteracting term in the `xc' potential was derived by the response function.
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APA:
Gritsenko, O., Van Gisbergen, S., Görling, A., & Baerends, E.-J. (2000). Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory. Journal of Chemical Physics, 113(19), 8478-8489. https://doi.org/10.1063/1.1318750
MLA:
Gritsenko, O.V., et al. "Excitation energies of dissociating H2: A problematic case for the adiabatic approximation of time-dependent density functional theory." Journal of Chemical Physics 113.19 (2000): 8478-8489.
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