Phys. Rev. A 55, 1885–1889 (1997)Line-integral formulas for exchange and correlation potentials separately
Formal separate expressions for the exact exchange and correlation potentials vx and vc are extracted from the formal line-integral expression of Holas and March for the whole exact exchange-correlation potential. Relations for the components of vc are extracted for each order in the electron-electron repulsion coupling constant, through use of the coupling-constant expansion of Görling and Levy for the external potential. The resultant expressions for vc and vx are separately path independent. The difference between vx and the Harbola-Sahni approximation to it, vxHS, is identified as arising from a first-order contribution to the kinetic-energy density tensor. It is shown that this small correction to vxHS, which we express in terms of perturbation theory, would be precisely zero if the Kohn-Sham determinant were identical to the Hartree-Fock determinant for the same density. In other words, vxHS would equal vx if the optimized effective potential determinant were the same as the Hartree-Fock determinant. This same property is shared by the Slater potential. © 1997 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevA.55.1885
DOI:
10.1103/PhysRevA.55.1885
PACS:
31.15.Ew, 71.10.-w, 31.25.-v
|
