Tuned range-separated hybrids in density functional theory

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dc.citation.epage109en_US
dc.citation.spage85en_US
dc.citation.volumeNumber61en_US
dc.contributor.authorBaer, R.en_US
dc.contributor.authorLivshits, E.en_US
dc.contributor.authorSalzner, U.en_US
dc.date.accessioned2016-02-08T09:58:41Z
dc.date.available2016-02-08T09:58:41Z
dc.date.issued2010en_US
dc.departmentDepartment of Chemistryen_US
dc.description.abstractWe review density functional theory (DFT) within the Kohn-Sham (KS) and the generalized KS (GKS) frameworks from a theoretical perspective for both time-independent and time-dependent problems. We focus on the use of range-separated hybrids within a GKS approach as a practical remedy for dealing with the deleterious long-range self-repulsion plaguing many approximate implementations of DFT. This technique enables DFT to be widely relevant in new realms such as charge transfer, radical cation dimers, and Rydberg excitations. Emphasis is put on a new concept of system-specific range-parameter tuning, which introduces predictive power in applications considered until recently too difficult for DFT.en_US
dc.identifier.doi10.1146/annurev.physchem.012809.103321en_US
dc.identifier.eissn1545-1593
dc.identifier.issn0066-426X
dc.identifier.urihttp://hdl.handle.net/11693/22326
dc.language.isoEnglishen_US
dc.relation.isversionofhttp://dx.doi.org/10.1146/annurev.physchem.012809.103321en_US
dc.source.titleAnnual Review of Physical Chemistryen_US
dc.subjectRydberg statesen_US
dc.subjectSelf-interactionen_US
dc.subjectTime-dependent density functional theoryen_US
dc.subjectCharge-transfer excitationsen_US
dc.subjectNew concepten_US
dc.subjectParameter-tuningen_US
dc.subjectPredictive poweren_US
dc.subjectRadical cationsen_US
dc.subjectRydberg excitationen_US
dc.subjectTime-dependent problemen_US
dc.subjectCharge transferen_US
dc.subjectIon exchangeen_US
dc.subjectIonization potentialen_US
dc.subjectOligomersen_US
dc.subjectParticle detectorsen_US
dc.subjectDensity functional theoryen_US
dc.titleTuned range-separated hybrids in density functional theoryen_US
dc.typeArticleen_US

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