Precision in the numerical integration of the Thomas-Fermi-Dirac kinetic-energy and exchange-energy functionals using a modeled electron density

1992 ◽  
Vol 44 (S26) ◽  
pp. 371-375
Author(s):  
P. Csavinszky
Keyword(s):  
Kinetic Energy ◽  
Numerical Integration ◽  
Electron Density ◽  
Exchange Energy ◽  
Energy Functionals ◽  
Thomas Fermi

Angular terms in the electron density for the phosphine molecule

1956 ◽  
Vol 52 (4) ◽  
pp. 703-711 ◽  
Author(s):  
R. A. Ballinger ◽  
N. H. March
Keyword(s):  
Variational Method ◽  
Charge Density ◽  
Electron Density ◽  
Legendre Polynomials ◽  
Molecular Axis ◽  
Thomas Fermi ◽  
Line Charge ◽  
Density Map ◽  
Circular Line

ABSTRACTAn attempt is made to calculate the first few angular terms in an expansion of the electron density for the phosphine molecule in Legendre polynomials. Such an expansion is appropriate for a model in which the three hydrogen nuclei are smeared to form a circular line charge. The Thomas–Fermi approximation has been used in conjunction with the variational method. The variational density employed includes p and f angular terms. An approximate charge density map is constructed for a plane containing the molecular axis in order to demonstrate the effect of the angular terms.

A reexamination of exchange energy functionals

1999 ◽  
Vol 111 (13) ◽  
pp. 5656-5667 ◽  
Author(s):  
Takao Tsuneda ◽  
Toshihisa Suzumura ◽  
Kimihiko Hirao
Keyword(s):  
Exchange Energy ◽  
Energy Functionals

Local Density Approximations for the Energy of a Periodic Coulomb Model

2003 ◽  
Vol 13 (08) ◽  
pp. 1185-1217 ◽  
Author(s):  
Olivier Bokanowski ◽  
Benoît Grebert ◽  
Norbert J. Mauser
Keyword(s):  
Kinetic Energy ◽  
Local Density ◽  
Exchange Energy ◽  
Asymptotic Approximations ◽  
Exchange Potential ◽  
Energy Term ◽  
Local Exchange ◽  
Coulomb Model ◽  
Local Density Approximations ◽  
Number Of Particles

We deal with local density approximations for the kinetic and exchange energy term, ℰ kin (ρ) and ℰ ex (ρ), of a periodic Coulomb model. We study asymptotic approximations of the energy when the number of particles goes to infinity and for densities close to the constant averaged density. For the kinetic energy, we recover the usual combination of the von-Weizsäcker term and the Thomas–Fermi term. Furthermore, we justify the inclusion of the Dirac term for the exchange energy and the Slater term for the local exchange potential.

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