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