Exchange-only optimized-effective-potential calculations using Slater-type basis functions: Atoms and diatomic molecules
Entidad
UAM. Departamento de Física Teórica de la Materia CondensadaEditor
American Physical SocietyFecha de edición
2012-01-17Cita
10.1103/PhysRevA.85.012512
Physics review A 85.1 (2012): 012512
ISSN
1050-2947 (print); 1094-1622 (online)DOI
10.1103/PhysRevA.85.012512Financiado por
The authors acknowledge the financial support from the Spanish Ministerio de Ciencia e Innovación through research project Grant No. FIS2010- 21282-C02-02Proyecto
Gobierno de España. FIS2010- 21282-C02-02Versión del editor
http://dx.doi.org/10.1103/PhysRevA.85.012512Materias
FísicaDerechos
© 2012 American Physical SocietyResumen
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
Lista de ficheros
Google Scholar:Fernández, J. J.
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Alvarellos, J. E.
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García-González, P.
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Filatov, M.
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