Self-consistent approximation to the Kohn-Sham exchange potential

O Gritsenko, R van Leeuwen, E van Lenthe… - Physical Review A, 1995 - APS
O Gritsenko, R van Leeuwen, E van Lenthe, EJ Baerends
Physical Review A, 1995APS
A scheme of approximation of the Kohn-Sham exchange potential vx is proposed, making
use of a partitioning of vx into the long-range Slater v S and the short-range response v resp
components. A model potential v resp mod has been derived from dimensional arguments. It
possesses the proper short-range behavior and the atomic-shell stepped structure
characteristic for v resp. When combined with the accurate v S, v resp mod provides an
excellent approximation to the exchange potential of the optimized potential model vx OPM …
Abstract
A scheme of approximation of the Kohn-Sham exchange potential v x is proposed, making use of a partitioning of v x into the long-range Slater v S and the short-range response v resp components. A model potential v resp mod has been derived from dimensional arguments. It possesses the proper short-range behavior and the atomic-shell stepped structure characteristic for v resp. When combined with the accurate v S, v resp mod provides an excellent approximation to the exchange potential of the optimized potential model v x OPM. With the generalized-gradient approximation to v S v resp 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.
American Physical Society
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