Building on the strengths of a double-hybrid density functional for excitation energies and inverted singlet-triplet energy gaps

It is demonstrated that a double hybrid density functional approximation, ωB88PTPSS, that incorporates equipartition of density functional theory and the non-local correlation, however with a meta-generalized gradient approximation correlation functional, as well as with the range-separated exchange...

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Bibliographic Details
Published in:The Journal of chemical physics 2023-01, Vol.158 (2), p.024116
Main Authors: Curtis, Kevin, Adeyiga, Olajumoke, Suleiman, Olabisi, Odoh, Samuel O.
Format: Article
Language:English
Subjects:
Approximation
Charge transfer
Chlorophyll
Clusters
Computational chemistry
Correlation
Density functional theory
Energy bands
Energy gap
Excitation
Mathematical analysis
Physics
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