Title:
Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals

dc.contributor.author Sears, John S. en_US
dc.contributor.author Koerzdoerfer, Thomas en_US
dc.contributor.author Zhang, Cai-Rong en_US
dc.contributor.author Brédas, Jean-Luc en_US
dc.contributor.corporatename Georgia Institute of Technology. Center for Organic Photonics and Electronics en_US
dc.contributor.corporatename Georgia Institute of Technology. School of Chemistry and Biochemistry
dc.date.accessioned 2012-11-15T17:27:34Z
dc.date.available 2012-11-15T17:27:34Z
dc.date.issued 2011-10
dc.description © 2011 American Institute of Physics. The electronic version of this article is the complete one and can be found at: http://dx.doi.org/10.1063/1.3656734 en_US
dc.description DOI: 10.1063/1.3656734 en_US
dc.description.abstract Long-range corrected hybrids represent an increasingly popular class of functionals for density functional theory (DFT) that have proven to be very successful for a wide range of chemical applications. In this Communication, we examine the performance of these functionals for time-dependent (TD)DFT descriptions of triplet excited states. Our results reveal that the triplet energies are particularly sensitive to the range-separation parameter; this sensitivity can be traced back to triplet instabilities in the ground state coming from the large effective amounts of Hartree-Fock exchange included in these functionals. As such, the use of standard long-range corrected functionals for the description of triplet states at the TDDFT level is not recommended. en_US
dc.identifier.citation Sears, John S.; Koerzdoerfer, Thomas; Zhang, Cai-Rong and Bredas, Jean-Luc, "Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals," Journal of Chemical Physics, 135, 15, (October 21 2011). en_US
dc.identifier.doi 10.1063/1.3656734 en_US
dc.identifier.issn 1089-7690
dc.identifier.uri http://hdl.handle.net/1853/45412
dc.language.iso en_US en_US
dc.publisher Georgia Institute of Technology en_US
dc.publisher.original American Institute of Physics
dc.subject Density functional theory en_US
dc.subject Exchange interactions (electron) en_US
dc.subject Ground states en_US
dc.subject HF calculations en_US
dc.subject Triplet state en_US
dc.title Communication: Orbital instabilities and triplet states from time-dependent density functional theory and long-range corrected functionals en_US
dc.type Text
dc.type.genre Article
dspace.entity.type Publication
local.contributor.author Brédas, Jean-Luc
local.contributor.corporatename Center for Organic Photonics and Electronics
relation.isAuthorOfPublication 4d846669-7bb3-480a-8267-9b1cd9ff38d2
relation.isOrgUnitOfPublication 43f8dc5f-0678-4f07-b44a-edbf587c338f
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