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Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory

Zhang, DaDi ; Zheng, Xiao ; Li, Chen ; Yang, Weitao

The Journal of chemical physics, 2015-04, Vol.142 (15), p.154113-154113 [Periódico revisado por pares]

United States: American Institute of Physics

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  • Título:
    Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory
  • Autor: Zhang, DaDi ; Zheng, Xiao ; Li, Chen ; Yang, Weitao
  • Assuntos: ACCURACY ; Approximation ; APPROXIMATIONS ; CAPTURE ; CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS ; CORRECTIONS ; DENSITY FUNCTIONAL METHOD ; Density functional theory ; ELECTRONS ; HARTREE-FOCK METHOD ; Mathematical analysis ; RELAXATION ; Scaling ; SELF-CONSISTENT FIELD
  • É parte de: The Journal of chemical physics, 2015-04, Vol.142 (15), p.154113-154113
  • Notas: ObjectType-Article-1
    SourceType-Scholarly Journals-1
    ObjectType-Feature-2
    content type line 23
  • Descrição: We explore effects of orbital relaxation on Kohn-Sham frontier orbital energies in density functional theory by using a nonempirical scaling correction approach developed in Zheng et al. [J. Chem. Phys. 138, 174105 (2013)]. Relaxation of Kohn-Sham orbitals upon addition/removal of a fractional number of electrons to/from a finite system is determined by a systematic perturbative treatment. The information of orbital relaxation is then used to improve the accuracy of predicted Kohn-Sham frontier orbital energies by Hartree-Fock, local density approximation, and generalized gradient approximation methods. The results clearly highlight the significance of capturing the orbital relaxation effects. Moreover, the proposed scaling correction approach provides a useful way of computing derivative gaps and Fukui quantities of N-electron finite systems (N is an integer), without the need to perform self-consistent-field calculations for (N ± 1)-electron systems.
  • Editor: United States: American Institute of Physics
  • Idioma: Inglês
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