Show simple item record
Author | dc.contributor.author | Fuentealba Rosas, Patricio | |
Admission date | dc.date.accessioned | 2018-12-19T20:28:34Z | |
Available date | dc.date.available | 2018-12-19T20:28:34Z | |
Publication date | dc.date.issued | 1993 | |
Cita de ítem | dc.identifier.citation | Journal of Molecular Structure: THEOCHEM, Volumen 287, Issue C, 1993, Pages 35-38 | |
Identifier | dc.identifier.issn | 01661280 | |
Identifier | dc.identifier.other | 10.1016/0166-1280(93)87200-W | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/153541 | |
Abstract | dc.description.abstract | The spherical average of the Hartree-Fock second-order density matrix is approximated through an ansatz similar to that proposed by McWeeny for the exact second-order density matrix. This leads to the definition of a Pauli correlation factor which produces the exchange hole. In this work, the Pauli correlation factor is modeled in order to obtain an exchange energy density functional. The factor satisfies the normalization condition of the second-order density matrix. Numerical results are presented for the atoms He-Ar. © 1993. | |
Lenguage | dc.language.iso | en | |
Type of license | dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Chile | |
Link to License | dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/cl/ | |
Source | dc.source | Journal of Molecular Structure: THEOCHEM | |
Keywords | dc.subject | Biochemistry | |
Keywords | dc.subject | Condensed Matter Physics | |
Keywords | dc.subject | Physical and Theoretical Chemistry | |
Título | dc.title | Exchange energy functional from a Pauli correlationfactor model | |
Document type | dc.type | Artículo de revista | |
Cataloguer | uchile.catalogador | crb | |
Indexation | uchile.index | Artículo de publicación SCOPUS | |
uchile.cosecha | uchile.cosecha | SI | |
Files in this item
- Name:
- Exchange energy functional from ...
- Size:
- 319.7Kb
- Format:
- PDF
This item appears in the following Collection(s)
Show simple item record
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 3.0 Chile