Configuration interaction wave functions: A seniority number approach
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of...
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| Formato: | JOUR |
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v140_n23_p_Alcoba |
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todo:paper_00219606_v140_n23_p_Alcoba2023-10-03T14:24:33Z Configuration interaction wave functions: A seniority number approach Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. Molecular orbitals Configuration interaction method Configuration interactions Correlation energy Expectation values Full configuration interaction Natural orbitals Numerical results Slater determinants Wave functions This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure. © 2014 AIP Publishing LLC. Fil:Massaccesi, G.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Oña, O.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v140_n23_p_Alcoba |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Molecular orbitals Configuration interaction method Configuration interactions Correlation energy Expectation values Full configuration interaction Natural orbitals Numerical results Slater determinants Wave functions |
| spellingShingle |
Molecular orbitals Configuration interaction method Configuration interactions Correlation energy Expectation values Full configuration interaction Natural orbitals Numerical results Slater determinants Wave functions Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. Configuration interaction wave functions: A seniority number approach |
| topic_facet |
Molecular orbitals Configuration interaction method Configuration interactions Correlation energy Expectation values Full configuration interaction Natural orbitals Numerical results Slater determinants Wave functions |
| description |
This work deals with the configuration interaction method when an N-electron Hamiltonian is projected on Slater determinants which are classified according to their seniority number values. We study the spin features of the wave functions and the size of the matrices required to formulate states of any spin symmetry within this treatment. Correlation energies associated with the wave functions arising from the seniority-based configuration interaction procedure are determined for three types of molecular orbital basis: canonical molecular orbitals, natural orbitals, and the orbitals resulting from minimizing the expectation value of the N-electron seniority number operator. The performance of these bases is analyzed by means of numerical results obtained from selected N-electron systems of several spin symmetries. The comparison of the results highlights the efficiency of the molecular orbital basis which minimizes the mean value of the seniority number for a state, yielding energy values closer to those provided by the full configuration interaction procedure. © 2014 AIP Publishing LLC. |
| format |
JOUR |
| author |
Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. |
| author_facet |
Alcoba, D.R. Torre, A. Lain, L. Massaccesi, G.E. Oña, O.B. |
| author_sort |
Alcoba, D.R. |
| title |
Configuration interaction wave functions: A seniority number approach |
| title_short |
Configuration interaction wave functions: A seniority number approach |
| title_full |
Configuration interaction wave functions: A seniority number approach |
| title_fullStr |
Configuration interaction wave functions: A seniority number approach |
| title_full_unstemmed |
Configuration interaction wave functions: A seniority number approach |
| title_sort |
configuration interaction wave functions: a seniority number approach |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v140_n23_p_Alcoba |
| work_keys_str_mv |
AT alcobadr configurationinteractionwavefunctionsasenioritynumberapproach AT torrea configurationinteractionwavefunctionsasenioritynumberapproach AT lainl configurationinteractionwavefunctionsasenioritynumberapproach AT massaccesige configurationinteractionwavefunctionsasenioritynumberapproach AT onaob configurationinteractionwavefunctionsasenioritynumberapproach |
| _version_ |
1807315060771520512 |