Conjoint gradient correction to the Hartree-Fock kinetic- and exchange-energy density functionals

1991 ◽  
Vol 44 (1) ◽  
pp. 768-771 ◽  
Author(s):  
Hsing Lee ◽  
Chengteh Lee ◽  
Robert G. Parr
Keyword(s):  
Energy Density ◽  
Exchange Energy ◽  
Density Functionals ◽  
Hartree Fock ◽  
Gradient Correction

Hartree-Fock energy-density functionals generated by local-scaling transformations: Applications to first-row atoms

1997 ◽  
Vol 107 (17) ◽  
pp. 6722-6731 ◽  
Author(s):  
R. López-Boada ◽  
E. V. Ludeña ◽  
V. Karasiev ◽  
R. Pino
Keyword(s):  
Energy Density ◽  
Density Functionals ◽  
Local Scaling ◽  
Hartree Fock

scholarly journals Coulomb-attenuated exchange energy density functionals

1996 ◽  
Vol 88 (4) ◽  
pp. 1005-1009 ◽  
Author(s):  
PETER M. W. GILL ◽  
ROSS D. ADAMSON ◽  
JOHN A. POPLE
Keyword(s):  
Energy Density ◽  
Exchange Energy ◽  
Density Functionals

Exchange energy density and some approximate exchange potentials obtained from Hartree–Fock theory of the ground state of the Be atom

2001 ◽  
Vol 343 (1-2) ◽  
pp. 166-170 ◽  
Author(s):  
I.A. Howard ◽  
N.H. March ◽  
J.A. Alonso ◽  
N.A. Cordero ◽  
V.E. Van Doren
Keyword(s):  
Energy Density ◽  
Ground State ◽  
Exchange Energy ◽  
Hartree Fock

On the shape of spherically averaged Fermi-hole correlation functions in density functional theory. 1. Atomic systems

1989 ◽  
Vol 67 (3) ◽  
pp. 460-472 ◽  
Author(s):  
Vincenzo Tschinke ◽  
Tom Ziegler
Keyword(s):  
Density Functional Theory ◽  
Correlation Function ◽  
Energy Density ◽  
Density Functional ◽  
Exchange Energy ◽  
Energy Density Functional ◽  
Functional Theory ◽  
Atomic Systems ◽  
Hartree Fock ◽  
Fermi Hole

We have compared, for atomic systems, the spherically averaged Fermi-hole correlation function [Formula: see text] in the Hartree–Fock theory with the corresponding function [Formula: see text] employed in local density functional theory. It is shown that, in contrast to [Formula: see text], the function [Formula: see text] behaves qualitatively incorrectly at positions r1 of the reference electron far from the nucleus. Furthermore, we have shown that the qualitatively incorrect behaviour of [Formula: see text] can be remedied by an approximate expansion of [Formula: see text] in powers of s, where s is the inter-electronic distance. However, such an expansion must be conducted in two regions due to the discontinuity of [Formula: see text] as a function of s at the atomic nucleus. Based on the two-region expansion of [Formula: see text] we have developed an alternative approximate density functional expansion [Formula: see text] for the spherically averaged Fermi-hole correlation function. The corresponding exchange energy density functional yields values for the exchange energies of atoms in good agreement with Hartree–Fock results. Keywords: atomic exchange energy, density functional theory, Fermi hole.

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