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Exchange-only optimized-effective-potential calculations using Slater-type basis functions: Atoms and diatomic molecules

Author
Fernández, J. J.; Alvarellos, J. E.; García-González, P.; Filatov, M.
Entity
UAM. Departamento de Física Teórica de la Materia Condensada
Publisher
American Physical Society
Date
2012-01-17
Citation
10.1103/PhysRevA.85.012512
Physics review A 85.1 (2012): 012512
 
 
 
ISSN
1050-2947 (print); 1094-1622 (online)
DOI
10.1103/PhysRevA.85.012512
Funded by
The authors acknowledge the financial support from the Spanish Ministerio de Ciencia e Innovación through research project Grant No. FIS2010- 21282-C02-02
Project
Gobierno de España. FIS2010- 21282-C02-02
Editor's Version
http://dx.doi.org/10.1103/PhysRevA.85.012512
Subjects
Física
URI
http://hdl.handle.net/10486/668666
Rights
© 2012 American Physical Society

Abstract

The exchange-only optimized-effective-potential method is implemented with the use of Slater-type basis functions, seeking an alternative to the standard methods of solution with some computational advantages. This procedure has been tested in a small group of closed-shell atoms and diatomic molecules, for which numerical solutions are available. The results obtained with this implementation have been compared to the exact numerical solutions and to the results obtained when the optimized effective equations are solved using the Gaussian-type basis sets. This Slater-type basis approach leads to a more compact expansion space for representing the potential of the optimized-effective-potential method and to considerable computational savings when compared to both the numerical solution and the more traditional one in terms of the Gaussian basis sets
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Google™ Scholar:Fernández, J. J. - Alvarellos, J. E. - García-González, P. - Filatov, M.

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