Accurate double excitations from ensemble density functional calculations (bibtex)
by Francisca Sagredo and Kieron Burke
Abstract:
The recent use of a new ensemble in density functional theory (DFT) to produced direct corrections to the Kohn-Sham transitions yields the elusive double excitations that are missed by time-dependent DFT with the standard adiabatic approximation. But accuracies are lower than for single excitations, and formal arguments about TDDFT suggest that a correction kernel is needed. In principle, EDFT with direct corrections at the exchange level must yield accurate doubles in the weakly correlated limit. We illustrate with exact calculations and analytic results on the Hubbard dimer. We also explain the error in formal arguments in TDDFT.
Reference:
Accurate double excitations from ensemble density functional calculations Francisca Sagredo and Kieron Burke, Journal of Chemical Physics 149, 134103 (2018).
Bibtex Entry:
@article{SB18,
	Pub-num 	   = {188},
	Title 		   = {Accurate double excitations from ensemble density functional calculations},
	Author 		   = {Francisca Sagredo and Kieron Burke },
	Abstract 	   = {The recent use of a new ensemble in density functional theory (DFT) to produced direct corrections to the
Kohn-Sham transitions yields the elusive double excitations that are missed by time-dependent DFT with the
standard adiabatic approximation. But accuracies are lower than for single excitations, and formal arguments
about TDDFT suggest that a correction kernel is needed. In principle, EDFT with direct corrections at the
exchange level must yield accurate doubles in the weakly correlated limit. We illustrate with exact calculations
and analytic results on the Hubbard dimer. We also explain the error in formal arguments in TDDFT.},
	Doi 		   = {10.1063/1.5043411},
%%	Issn		   = {},
	Year 		   = {2018},
	Month 		   = {10},
	Journal		   = {Journal of Chemical Physics},
	Volume 		   = {149},
	Issue 		   = {13},
%%	Number 		   = {},
	Pages 		   = {134103},
%%	Publisher 	   = {},
	Url 		   = {https://aip.scitation.org/doi/10.1063/1.5043411},
	arXiv		   = {1806.03392v1},
%%	keywords 	   = {}
}
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