Approximate electron kineticenergy functionals
(2001) In Physical Review A 63. Abstract
 We believe that a useful kineticenergy functional should not only incorporate known limiting forms but also have accurate functional derivatives, so that it can be used for obtaining the correct groundstate density via variational calculations. Furthermore, an accurate functional for the kinetic energy should be obtained by fitting to smooth pseudoelectron systems rather than to allelectron calculations as is often done. In this paper, by working on simple model atoms and groupIV pseudoatoms, we demonstrate that an accurate kineticenergy 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 kineticenergy functional should not only incorporate known limiting forms but also have accurate functional derivatives, so that it can be used for obtaining the correct groundstate density via variational calculations. Furthermore, an accurate functional for the kinetic energy should be obtained by fitting to smooth pseudoelectron systems rather than to allelectron calculations as is often done. In this paper, by working on simple model atoms and groupIV pseudoatoms, we demonstrate that an accurate kineticenergy 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 kineticenergy functional. (Less)
Please use this url to cite or link to this publication:
https://lup.lub.lu.se/record/952222
 author
 Wang, Bing ; Stott, M.J. and von Barth, Ulf ^{LU}
 organization
 publishing date
 2001
 type
 Contribution to journal
 publication status
 published
 subject
 in
 Physical Review A
 volume
 63
 article number
 052501
 publisher
 American Physical Society
 external identifiers

 scopus:0035332830
 DOI
 10.1103/PhysRevA.63.052501
 language
 English
 LU publication?
 yes
 id
 105624f5d06744a291dd41bc0e0562a1 (old id 952222)
 date added to LUP
 20160404 11:45:04
 date last changed
 20201007 04:41:55
@article{105624f5d06744a291dd41bc0e0562a1, abstract = {We believe that a useful kineticenergy functional should not only incorporate known limiting forms but also have accurate functional derivatives, so that it can be used for obtaining the correct groundstate density via variational calculations. Furthermore, an accurate functional for the kinetic energy should be obtained by fitting to smooth pseudoelectron systems rather than to allelectron calculations as is often done. In this paper, by working on simple model atoms and groupIV pseudoatoms, we demonstrate that an accurate kineticenergy 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 kineticenergy functional.}, author = {Wang, Bing and Stott, M.J. and von Barth, Ulf}, language = {eng}, publisher = {American Physical Society}, series = {Physical Review A}, title = {Approximate electron kineticenergy functionals}, url = {http://dx.doi.org/10.1103/PhysRevA.63.052501}, doi = {10.1103/PhysRevA.63.052501}, volume = {63}, year = {2001}, }