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dc.contributor.authorKowalczyk, Timothy Daniel
dc.contributor.authorYost, Shane Robert
dc.contributor.authorVan Voorhis, Troy
dc.date.accessioned2012-04-19T15:11:47Z
dc.date.available2012-04-19T15:11:47Z
dc.date.issued2011-02
dc.date.submitted2010-10
dc.identifier.issn0021-9606
dc.identifier.issn1089-7690
dc.identifier.urihttp://hdl.handle.net/1721.1/70060
dc.description.abstractThis paper assesses the accuracy of the ΔSCF method for computing low-lying HOMO→LUMO transitions in organic dye molecules. For a test set of vertical excitation energies of 16 chromophores, surprisingly similar accuracy is observed for time-dependent density functional theory and for ΔSCF density functional theory. In light of this performance, we reconsider the ad hoc ΔSCF prescription and demonstrate that it formally obtains the exact stationary density within the adiabatic approximation, partially justifying its use. The relative merits and future prospects of ΔSCF for simulating individual excited states are discussed.en_US
dc.description.sponsorshipUnited States. Dept. of Energy (Office of Sciences, and Office of Basic Energy Sciences under Award Number DE-SC0001088)en_US
dc.description.sponsorshipChesonis Family Foundation (Solar Revolution Project Fellowship)en_US
dc.description.sponsorshipDavid & Lucile Packard Foundation (Fellowship)en_US
dc.description.sponsorshipUnited States. Dept. of Energy (Energy Frontiers Research Center)en_US
dc.description.sponsorshipUnited States. Dept. of Energy (Center of Excitonics)en_US
dc.language.isoen_US
dc.publisherAmerican Institute of Physicsen_US
dc.relation.isversionofhttp://dx.doi.org/10.1063/1.3530801en_US
dc.rightsCreative Commons Attribution-Noncommercial-Share Alike 3.0en_US
dc.rights.urihttp://creativecommons.org/licenses/by-nc-sa/3.0/en_US
dc.sourceProf. Van Voorhis via Erja Kajosaloen_US
dc.titleAssessment of the ΔSCF-DFT approach for electronic excitations in organic dyesen_US
dc.typeArticleen_US
dc.identifier.citationKowalczyk, Tim, Shane R. Yost, and Troy Van Voorhis. “Assessment of the ΔSCF Density Functional Theory Approach for Electronic Excitations in Organic Dyes.” The Journal of Chemical Physics 134.5 (2011): 054128. Web.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemistryen_US
dc.contributor.approverVan Voorhis, Troy
dc.contributor.mitauthorVan Voorhis, Troy
dc.contributor.mitauthorKowalczyk, Timothy Daniel
dc.contributor.mitauthorYost, Shane Robert
dc.relation.journalJournal of Chemical Physicsen_US
dc.eprint.versionAuthor's final manuscripten_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsKowalczyk, Tim; Yost, Shane R.; Voorhis, Troy Vanen
dc.identifier.orcidhttps://orcid.org/0000-0001-7111-0176
mit.licenseOPEN_ACCESS_POLICYen_US
mit.metadata.statusComplete


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