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SCF calculations with density‐dependent local‐exchange potential
Author(s) -
Karasiev V.,
Ludeña E. V.,
LópezBoada R.
Publication year - 1998
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1998)70:4/5<591::aid-qua5>3.0.co;2-q
Subject(s) - chemistry , total energy , density functional theory , atomic physics , fock space , hybrid functional , energy (signal processing) , computational chemistry , hartree–fock method , local density approximation , thermodynamics , physics , quantum mechanics , psychology , displacement (psychology) , psychotherapist
A new model for the exchange potential in the framework of DFT is proposed. The potential is defined as 2α x ϵ x appr , where ϵ x appr is the exchange‐energy density and α x is not a constant but a functional α x [ρ] to be determined iteratively. The exact Fock expression and the LDA, GEA, and Becke88 approximations were used as ϵ x appr . We provide results for atoms showing that this model potential yields total and exchange energies and other atomic properties that are in good agreement with Hartree–Fock values. In addition, total energies obtained by adding to the α x [ρ] approach correlation energy corrections computed via the WL and LYP functionals are in close accord with experimental values. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 591–600, 1998