Exchange-only optimized-effective-potential calculations using Slater-type basis functions: Atoms and diatomic molecules
EntityUAM. Departamento de Física Teórica de la Materia Condensada
PublisherAmerican Physical Society
10.1103/PhysRevA.85.012512Physics review A 85.1 (2012): 012512
ISSN1050-2947 (print); 1094-1622 (online)
Funded byThe authors acknowledge the financial support from the Spanish Ministerio de Ciencia e Innovación through research project Grant No. FIS2010- 21282-C02-02
ProjectGobierno de España. FIS2010- 21282-C02-02
Rights© 2012 American Physical Society
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
Google Scholar:Fernández, J. J. - Alvarellos, J. E. - García-González, P. - Filatov, M.
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