Self-consistent approximation to the Kohn-Sham exchange potential
Year: 1995
Type: article
Abstract: A scheme of approximation of the Kohn-Sham exchange potential ${\mathit{v}}_{\mathit{x}}$ is proposed, making use of a partitioning of ${\mathit{v}}_{\mathit{x}}$ into the long-range Slater ${\mathit{v}}_{\mathit{S}}$ and the short-range response ${\mathit{v}}_{\mathrm{resp}}$ components. A model potential ${\mathit{v}}_{\mathrm{resp}}^{\mathrm{mod}}$ has been derived from dimensional arguments. It possesses the proper short-range behavior and the atomic-shell stepped structure characteristic for ${\mathit{v}}_{\mathrm{resp}}$. When combined with the accurate ${\mathit{v}}_{\mathit{S}}$, ${\mathit{v}}_{\mathrm{resp}}^{\mathrm{mod}}$ provides an excellent approximation to the exchange potential of the optimized potential model ${\mathit{v}}_{\mathit{x}}^{\mathrm{OPM}}$. With the generalized-gradient approximation to ${\mathit{v}}_{\mathit{S}}$ ${\mathit{v}}_{\mathrm{resp}}^{\mathrm{mod}}$ provides an efficient density-functional-theory approach that fits closely the form of the accurate exchange potential and yields reasonably accurate exchange and total energies as well as the energy of the highest occupied orbital.
Source: Physical Review A
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W1992676052