Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations
Keyword(s):
Inspired by the analysis of Kohn-Sham energy densities by Nakai et al, we extended the energy density analysis to linear-response time-dependent density functional theory (LR-TDDFT) calculations. Using ethylene-tetrafluoroethylene and oxyluciferin–water complexes as examples, distinctive distribution patterns were demonstrated for the excitation energy densities of local excitations (within a molecular fragment) and charge-transfer excitations (between molecular fragments). It also provided a simple way to compute the effective energy of both hot carriers (particle and hole) from charge-transfer excitations via an integration of the excitation energy density over the donor<br>and acceptor grid points.
2020 ◽
2020 ◽
Vol 16
(2)
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pp. 964-973
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2017 ◽
Vol 221
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pp. 42-52
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2020 ◽
Vol 22
(46)
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pp. 26852-26864
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2009 ◽
Vol 914
(1-3)
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pp. 106-109
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2014 ◽
Vol 16
(28)
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pp. 14504-14513
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2020 ◽
Vol 16
(2)
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pp. 1064-1072
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