Artículo
Alcoba, D.R.; Torre, A.; Lain, L.; Massaccesi, G.E.; Oña, O.B.; Capuzzi, P. "Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment" (2016) Journal of Chemical Physics. 145(1)
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Abstract:
This work deals with the spin contamination in N-electron wave functions provided by the excitation-based configuration interaction methods. We propose a procedure to ensure a suitable selection of excited N-electron Slater determinants with respect to a given reference determinant, required in these schemes. The procedure guarantees the construction of N-electron wave functions which are eigenfunctions of the spin-squared operator S 2, avoiding any spin contamination. Our treatment is based on the evaluation of the excitation level of the determinants by means of the expectation value of an excitation operator formulated in terms of spin-free replacement operators. We report numerical determinations of energies and S 2 expectation values, arising from our proposal as well as from traditional configuration interaction methods, in selected open-shell systems, in order to compare the behavior of these procedures and their computational costs. © 2016 Author(s).
Registro:
| Documento: | Artículo |
| Título: | Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment |
| Autor: | Alcoba, D.R.; Torre, A.; Lain, L.; Massaccesi, G.E.; Oña, O.B.; Capuzzi, P. |
| Filiación: | Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires and Instituto de Física de Buenos Aires, Consejo Nacional de Investigaciones Científicas y Técnicas, Ciudad Universitaria, Buenos Aires, 1428, Argentina Departamento de Química Física, Facultad de Ciencia y Tecnología, Universidad Del País Vasco, Apdo. 644, Bilbao, E-48080, Spain Departamento de Ciencias Exactas, Ciclo Básico Común, Universidad de Buenos Aires, Ciudad Universitaria, Buenos Aires, 1428, Argentina Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas, Universidad Nacional de la Plata, CCT la Plata, Consejo Nacional de Investigaciones Científicas y Técnicas, Diag. 113 y 64 (S/N), Sucursal 4, CC 16, La Plata, 1900, Argentina |
| Palabras clave: | Eigenvalues and eigenfunctions; Electrons; Numerical methods; Quantum chemistry; Wave functions; Computational costs; Configuration interaction method; Configuration interactions; Excitation operators; Expectation values; N-electron wave function; Slater determinants; Spin contamination; Excited states |
| Año: | 2016 |
| Volumen: | 145 |
| Número: | 1 |
| DOI: | http://dx.doi.org/10.1063/1.4955159 |
| Título revista: | Journal of Chemical Physics |
| Título revista abreviado: | J Chem Phys |
| ISSN: | 00219606 |
| CODEN: | JCPSA |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00219606_v145_n1_p_Alcoba |
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Citas:
---------- APA ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B. & Capuzzi, P. (2016) . Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment. Journal of Chemical Physics, 145(1).http://dx.doi.org/10.1063/1.4955159
---------- CHICAGO ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Capuzzi, P. "Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment" . Journal of Chemical Physics 145, no. 1 (2016).http://dx.doi.org/10.1063/1.4955159
---------- MLA ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Capuzzi, P. "Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment" . Journal of Chemical Physics, vol. 145, no. 1, 2016.http://dx.doi.org/10.1063/1.4955159
---------- VANCOUVER ----------
Alcoba, D.R., Torre, A., Lain, L., Massaccesi, G.E., Oña, O.B., Capuzzi, P. Spin contamination-free N -electron wave functions in the excitation-based configuration interaction treatment. J Chem Phys. 2016;145(1).http://dx.doi.org/10.1063/1.4955159
