Artículo
Mendez, A.M.P.; Mitnik, D.M.; Miraglia, J.E. "Depurated inversion method for orbital-specific exchange potentials" (2016) International Journal of Quantum Chemistry. 116(24):1882-1890
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Abstract:
This work presents exchange potentials for specific orbitals calculated by inverting Hartree–Fock wavefunctions. This was achieved by using a Depurated Inversion Method. The basic idea of the method relies on the substitution of Hartree–Fock orbitals and eigenvalues into the Kohn–Sham equation. Through inversion, the corresponding effective potentials were obtained. Further treatment of the inverted potential should be carried on. The depuration is a careful optimization which eliminates the poles and also ensures the fullfilment of the appropriate boundary conditions. The procedure developed here is not restricted to the ground state or to a nodeless orbital and is applicable to all kinds of atoms. As an example, exchange potentials for noble gases and term-dependent orbitals of the lower configuration of Nitrogen are calculated. The method allows to reproduce the input energies and wavefunctions with a remarkable degree of accuracy. © 2016 Wiley Periodicals, Inc.
Registro:
| Documento: | Artículo |
| Título: | Depurated inversion method for orbital-specific exchange potentials |
| Autor: | Mendez, A.M.P.; Mitnik, D.M.; Miraglia, J.E. |
| Filiación: | Dinámica cuántica en la materia, Instituto de Astronomía y Física del Espacio, CONICET-UBABuenos Aires, Argentina |
| Palabras clave: | exchange potential; Hartree–Fock method; Kohn–Sham inversion formula; orbital exchange potentials; Eigenvalues and eigenfunctions; Inert gases; Nitrogen; Degree of accuracy; Effective potentials; Eigenvalues; Exchange potentials; Further treatments; Input energy; Inversion formula; Inversion methods; Ground state |
| Año: | 2016 |
| Volumen: | 116 |
| Número: | 24 |
| Página de inicio: | 1882 |
| Página de fin: | 1890 |
| DOI: | http://dx.doi.org/10.1002/qua.25295 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v116_n24_p1882_Mendez |
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Citas:
---------- APA ----------
Mendez, A.M.P., Mitnik, D.M. & Miraglia, J.E. (2016) . Depurated inversion method for orbital-specific exchange potentials. International Journal of Quantum Chemistry, 116(24), 1882-1890.http://dx.doi.org/10.1002/qua.25295
---------- CHICAGO ----------
Mendez, A.M.P., Mitnik, D.M., Miraglia, J.E. "Depurated inversion method for orbital-specific exchange potentials" . International Journal of Quantum Chemistry 116, no. 24 (2016) : 1882-1890.http://dx.doi.org/10.1002/qua.25295
---------- MLA ----------
Mendez, A.M.P., Mitnik, D.M., Miraglia, J.E. "Depurated inversion method for orbital-specific exchange potentials" . International Journal of Quantum Chemistry, vol. 116, no. 24, 2016, pp. 1882-1890.http://dx.doi.org/10.1002/qua.25295
---------- VANCOUVER ----------
Mendez, A.M.P., Mitnik, D.M., Miraglia, J.E. Depurated inversion method for orbital-specific exchange potentials. Int J Quantum Chem. 2016;116(24):1882-1890.http://dx.doi.org/10.1002/qua.25295
