Development of the exact exchange scheme using a basis set framework

Fernández Sánchez, Julio Juan, Tablero Crespo, César ORCID: https://orcid.org/0000-0001-9721-1549 and Wahnón Benarroch, Perla ORCID: https://orcid.org/0000-0002-5420-2906 (2003). Development of the exact exchange scheme using a basis set framework. "International Journal of Quantum Chemistry", v. 91 (n. 2); pp. 157-164. ISSN 1097-461X. https://doi.org/10.1002/qua.10459|.

Description

Title: Development of the exact exchange scheme using a basis set framework
Author/s:
Item Type: Article
Título de Revista/Publicación: International Journal of Quantum Chemistry
Date: 2003
ISSN: 1097-461X
Volume: 91
Subjects:
Freetext Keywords: exact energy determination; exact exchange approach; local density approximation; OEP methods
Faculty: E.T.S.I. Telecomunicación (UPM)
Department: Tecnologías Especiales Aplicadas a la Telecomunicación [hasta 2014]
Creative Commons Licenses: Recognition - No derivative works - Non commercial

Full text

[thumbnail of Development of the Exact Exchange.pdf]
Preview
PDF - Requires a PDF viewer, such as GSview, Xpdf or Adobe Acrobat Reader
Download (244kB) | Preview

Abstract

A combination of the exact exchange (EXX) scheme for the approximation of the exchange term within the density functional theory is presented. For this task we have developed it and implemented in the atom code program. As will be discussed in this article, the use of this approach has the advantages of using a simple, but efficient, calculation numerical code and the refinement of the EXX method for the exchange part within the Khon–Sham formalism. We present the development of the EXX theory within an atomic scheme for energy calculations. Results for several atomic systems are presented. We found a remarkable improvement in the energies of all the systems studied compared with the local density approximation and generalized gradient approximation approaches

Funding Projects

Type
Code
Acronym
Leader
Title
Government of Spain
TIC2000-1339-C02-02
Unspecified
Unspecified
Unspecified
Government of Spain
2FD97-0332-C03-01
Unspecified
Unspecified
Unspecified
FP5
ENK6 CT200 00310.
MIBCELL
Unspecified
Metallic intermediate band solar cells for high efficiency and low cost in photovoltaics

More information

Item ID: 62645
DC Identifier: https://oa.upm.es/62645/
OAI Identifier: oai:oa.upm.es:62645
DOI: 10.1002/qua.10459|
Official URL: https://onlinelibrary.wiley.com/doi/abs/10.1002/qu...
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 01 Jun 2020 12:07
Last Modified: 01 Jun 2020 12:07
  • Logo InvestigaM (UPM)
  • Logo GEOUP4
  • Logo Open Access
  • Open Access
  • Logo Sherpa/Romeo
    Check whether the anglo-saxon journal in which you have published an article allows you to also publish it under open access.
  • Logo Dulcinea
    Check whether the spanish journal in which you have published an article allows you to also publish it under open access.
  • Logo de Recolecta
  • Logo del Observatorio I+D+i UPM
  • Logo de OpenCourseWare UPM