Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] acbc_v1_0.gz(5 Kbytes)
Manuscript Title: Parameterised local spin density exchange-correlation energies and potentials for electronic structure calculations. I. Zero temperature formalism.
Authors: J.M. MacLaren, D.P. Clougherty, M.E. McHenry, M.M. Donovan
Program title: LSDA1
Catalogue identifier: ACBC_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 66(1991)383
Programming language: Fortran.
Computer: MACINTOSH II.
Operating system: MACINTOSH II (SYSTEM 6.0.3).
Keywords: Solid state physics, Crystal field, Local spin density Approximation, Exchange-correlation Potential and energy Density, Electronic structure Calculation, Zero temperature.
Classification: 7.3.

Nature of problem:
To calculate the exchange correlation potential and energy density for a spin polarised homogeneous electron gas at zero temperature.

Solution method:
Parameterised local spin density functionals for the exchange- correlation potential and energy density for the homogeneous electron gas at zero temperature are presented. These forms have been fitted from data at various densities and spin polarisations.

Running time:
Approx. 1 CPU second per density.