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Approximate electron kinetic-energy functionals

Wang, Bing; Stott, M.J. and von Barth, Ulf LU (2001) In Physical Review A 63.
Abstract
We believe that a useful kinetic-energy functional should not only incorporate known limiting forms but also have accurate functional derivatives, so that it can be used for obtaining the correct ground-state density via variational calculations. Furthermore, an accurate functional for the kinetic energy should be obtained by fitting to smooth pseudoelectron systems rather than to all-electron calculations as is often done. In this paper, by working on simple model atoms and group-IV pseudoatoms, we demonstrate that an accurate kinetic-energy functional with a correct functional derivative, and meeting most limiting forms, cannot be obtained from a simple expression containing only the density and its gradient. At least the Laplacian of... (More)
We believe that a useful kinetic-energy functional should not only incorporate known limiting forms but also have accurate functional derivatives, so that it can be used for obtaining the correct ground-state density via variational calculations. Furthermore, an accurate functional for the kinetic energy should be obtained by fitting to smooth pseudoelectron systems rather than to all-electron calculations as is often done. In this paper, by working on simple model atoms and group-IV pseudoatoms, we demonstrate that an accurate kinetic-energy functional with a correct functional derivative, and meeting most limiting forms, cannot be obtained from a simple expression containing only the density and its gradient. At least the Laplacian of the density should also be included in a useful generalized gradient approximation to the kinetic-energy functional. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review A
volume
63
publisher
American Physical Society
external identifiers
  • Scopus:0035332830
DOI
10.1103/PhysRevA.63.052501
language
English
LU publication?
yes
id
105624f5-d067-44a2-91dd-41bc0e0562a1 (old id 952222)
date added to LUP
2008-01-24 16:21:57
date last changed
2016-12-04 04:44:48
@misc{105624f5-d067-44a2-91dd-41bc0e0562a1,
  abstract     = {We believe that a useful kinetic-energy functional should not only incorporate known limiting forms but also have accurate functional derivatives, so that it can be used for obtaining the correct ground-state density via variational calculations. Furthermore, an accurate functional for the kinetic energy should be obtained by fitting to smooth pseudoelectron systems rather than to all-electron calculations as is often done. In this paper, by working on simple model atoms and group-IV pseudoatoms, we demonstrate that an accurate kinetic-energy functional with a correct functional derivative, and meeting most limiting forms, cannot be obtained from a simple expression containing only the density and its gradient. At least the Laplacian of the density should also be included in a useful generalized gradient approximation to the kinetic-energy functional.},
  author       = {Wang, Bing and Stott, M.J. and von Barth, Ulf},
  language     = {eng},
  publisher    = {ARRAY(0xd368e30)},
  series       = {Physical Review A},
  title        = {Approximate electron kinetic-energy functionals},
  url          = {http://dx.doi.org/10.1103/PhysRevA.63.052501},
  volume       = {63},
  year         = {2001},
}