Development of the exact exchange scheme using a basis set framework

Fernández Sánchez, Julio Juan and Tablero Crespo, César and Wahnón Benarroch, Perla (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:
  • Fernández Sánchez, Julio Juan
  • Tablero Crespo, César
  • Wahnón Benarroch, Perla
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

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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

TypeCodeAcronymLeaderTitle
Government of SpainTIC2000-1339-C02-02UnspecifiedUnspecifiedUnspecified
Government of Spain2FD97-0332-C03-01UnspecifiedUnspecifiedUnspecified
FP5ENK6 CT200 00310.MIBCELLUnspecifiedMetallic intermediate band solar cells for high efficiency and low cost in photovoltaics

More information

Item ID: 62645
DC Identifier: http://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/qua.10459
Deposited by: Biblioteca ETSI Telecomunicación
Deposited on: 01 Jun 2020 12:07
Last Modified: 01 Jun 2020 12:07
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