Approximation of the exchange-correlation Kohn–Sham potential with a statistical average of different orbital model potentials

Autor: P. R. T. Schipper, Oleg V. Gritsenko, E. J. Baerends
Přispěvatelé: Theoretical Chemistry
Rok vydání: 1999
Předmět:
Zdroj: Chemical Physics Letters, 302, 199-207. Elsevier
Gritsenko, O V, Schipper, P R T & Baerends, E J 1999, ' Approximation of the exchange-correlation Kohn-Sham potential with a statistical average of different orbital model potentials. ', Chemical Physics Letters, vol. 302, pp. 199-207 . https://doi.org/10.1016/S0009-2614(99)00128-1
ISSN: 0009-2614
DOI: 10.1016/s0009-2614(99)00128-1
Popis: A statistical average of different model orbital potentials is proposed as a way to model the exchange-correlation Kohn–Sham potential ν xc σ . An approximate potential ν xc σ SAOP is developed using the statistical average of a model potential ν xc σ Ei with exact asymptotics for the highest occupied KS orbital ψ Nσ with a model potential ν xc GLB for other occupied orbitals, which has a proper atomic shell structure. To get exact asymptotics, an exponential integral function E 1 (1/ x σ ) of the dimensionless gradient argument x σ is employed within ν xc σ Ei . For the Ne atom calculations with the new model potential can, in principle, reproduce perfectly all energy characteristics (orbital energies and the virial integral I ν =∑ σ ∫[3 ρ σ ( r )+ r ·∇ ρ σ ( r )] ν xc σ ( r ) d r ) of the essentially accurate ν xc σ for a particular system, as well as the slopes of ν xc σ in both outer and inner regions. Atomic calculations with ν xc σ SAOP show that this model gives a good quality of both the calculated energy e Nσ of ψ Nσ and of the calculated virial integral.
Databáze: OpenAIRE
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