𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Local exchange potential for atomic systems

✍ Scribed by M. Berrondo; O. Goscinski

Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
272 KB
Volume
62
Category
Article
ISSN
0009-2614

No coin nor oath required. For personal study only.

✦ Synopsis

An approtimate tocal potential for the ewhanse term is found for atomic systems. A functioxul form for the density mtrix as a rezl exponential is assumed, in order to account for the nuclear attraction. The potential is obtained its the functionzl derivative of the excharige energy, imposing the idempotency condition on the density matns. The resulting local potential has the correct asymptotic behzwiour without the need of ad-hoc cut-off procedures, or additional assumptions-* Work supported in part by CONXCYT (.\Gxico) through project PNCB-O024-** Consultant at Institute Mexiuno de1 Peti6leo (Ykcico). r Supported by NFR (Sweden). cleus r. Instead, the local potential deduced from the electron gas decays exponentially with r. An ad-hoc cut-off introduced by Latter [14] has been adopted in

πŸ“œ SIMILAR VOLUMES

Numerical tests of a local exchange pote
Numerical tests of a local exchange potential for atomic systems
✍ Philip W. Payne; F.G. Fujiwara πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 267 KB

Berrondo and Goscinski have proposed a functional dependence of the exchange energy kernel on the electron density. Their approximate exchange energy kernel is compared with the exact exchange energy kernel obtained from Hartree-Fock wavefunctions for neon, argon, and zinc. The Berrondo-Goscinski fu

An accurate local exchange potential for
An accurate local exchange potential for atomic one- and two-electron excited states
✍ K.D. Sen πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 200 KB

An orbital-generated local exchange potential, obtained as the work done in moving an electron in the electric field of its Fermi hole, is found to give Hartree-Fock quality results for the one-and two-electron excited states of Na and Be, respectively. The calculated total energies are found to pro

Local exchange-correlation potentials
Local exchange-correlation potentials
✍ Lars Hedin; Bengt I. Lundqvist; Stig Lundqvist πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 378 KB
SCF calculations with density-dependent
SCF calculations with density-dependent local-exchange potential
✍ V. Karasiev; E. V. LudeΓ±a; R. LΓ³pez-Boada πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 336 KB

A new model for the exchange potential in the framework of DFT is proposed. The potential is defined as 2 ␣ β‘€ a ppr , where β‘€ a p pr is the exchange-energy x x x w x density and ␣ is not a constant but a functional ␣ to be determined iteratively. The exact Fock expression and the LDA, GEA, and Beck