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Title: Two-component hybrid time-dependent density functional theory within the Tamm-Dancoff approximation

We report the implementation of a two-component variant of time-dependent density functional theory (TDDFT) for hybrid functionals that accounts for spin-orbit effects within the Tamm-Dancoff approximation (TDA) for closed-shell systems. The influence of the admixture of Hartree-Fock exchange on excitation energies is investigated for several atoms and diatomic molecules by comparison to numbers for pure density functionals obtained previously [M. Kühn and F. Weigend, J. Chem. Theory Comput. 9, 5341 (2013)]. It is further related to changes upon switching to the local density approximation or using the full TDDFT formalism instead of TDA. Efficiency is demonstrated for a comparably large system, Ir(ppy){sub 3} (61 atoms, 1501 basis functions, lowest 10 excited states), which is a prototype molecule for organic light-emitting diodes, due to its “spin-forbidden” triplet-singlet transition.
Authors:
 [1] ;  [1] ;  [2]
  1. Institut für Physikalische Chemie, Karlsruher Institut für Technologie, Kaiserstraße 12, 76131 Karlsruhe (Germany)
  2. (Germany)
Publication Date:
OSTI Identifier:
22416006
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 3; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ATOMS; COMPARATIVE EVALUATIONS; DENSITY; DENSITY FUNCTIONAL METHOD; EFFICIENCY; EXCITATION; EXCITED STATES; FUNCTIONALS; HARTREE-FOCK METHOD; LIGHT EMITTING DIODES; L-S COUPLING; MOLECULES; ORBITS; TIME DEPENDENCE; TRIPLETS