Journal
CHEMICAL PHYSICS LETTERS
Volume 518, Issue -, Pages 114-118Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2011.10.055
Keywords
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Funding
- ERC [207441]
- European Research Council (ERC) [207441] Funding Source: European Research Council (ERC)
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We extend the Kohn-Sham equations with constrained density (KSCED) to the use of orbital dependent functionals, namely the localized Hartree-Fock (LHF) functional, which is free from the Coulomb self-interaction error. We show that the LHF-KSCED approach yields an accurate description of the embedded density of weakly-bound systems. This performance is rationalized in terms of the reduced importance of the nonadditive kinetic embedding contributions in LHF-KSCED calculations. As a sample application of the LHF-KSCED method we study the ionization potential of solvated thymine. (C) 2011 Elsevier B.V. All rights reserved.
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