Linked Life Data

18205482

Source:http://linkedlifedata.com/resource/pubmed/id/18205482

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
3
pubmed:dateCreated
2008-1-21
pubmed:abstractText
A new parameter-free correlation functional based on the local Ragot-Cortona approach [J. Chem. Phys. 121, 7671 (2004)] is presented. This functional rests on a single ansatz for the gradient correction enhancement factor: it is assumed to be given by a simple analytic expression satisfying some exact conditions and containing two coefficients. These coefficients are determined without implementing the functional and without using a fitting procedure to experimental data. Their values are determined by requiring that the functional gives a correct average reduced density gradient for atoms, which, to some extent, can be considered an intrinsic atomic property. The correlation functional is then coupled with the Perdew-Burke-Erzernhof (PBE) exchange and compared with the original PBE approach as well as with some other pure density or hybrid approaches. Standard tests for atomic and molecular systems show that our new functional significantly improves on PBE, showing very interesting properties.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jan
pubmed:issn
0021-9606
pubmed:author
pubmed:issnType
Print
pubmed:day
21
pubmed:volume
128
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
034101
pubmed:year
2008
pubmed:articleTitle
A new parameter-free correlation functional based on an average atomic reduced density gradient analysis.
pubmed:affiliation
Laboratoire d'Electrochimie et de Chimie Analytique, CNRS UMR 7575, Ecole Nationale Supérieure de Chimie de Paris, 11 Rue P. et M. Curie, F-75231 Paris Cedex 05, France.
pubmed:publicationType
Journal Article