Published September 1993 | Version v1
Journal article

Energy functionals in momentum space: Exchange energy, quantum corrections, and the Kohn-Sham scheme

  • 1. Instytut Chemii Fizycznej Polskiej Akademii Nauk, ul. Kasprzaka 44/52, PL-01-224 Warszawa (Poland)
  • 2. Sektion Physik, Universitaet Muenchen, Am Coulombwall 1, D-85748 Garching (Germany)

Description

We derive, to leading order, the momentum-space functionals of the exchange energy and of the quantum corrections to the electrostatic energy. The energy functionals thus refined are used to introduce a Kohn-Sham scheme for self-consistent momentum-space calculations. This scheme is applied to helium and beryllium. The results differ from those obtained in the standard Kohn-Sham scheme in configuration space. The total binding energies predicted by the momentum-space computation are somewhat better than those of the configuration-space method

Additional details

Publishing Information

Journal Title
Physical Review. A
Journal Volume
48
Journal Issue
3
Journal Page Range
p. 1893-1902.
ISSN
1050-2947
CODEN
PLRAAN