Quantum chemistry with Coulomb Sturmians: construction and convergence of Coulomb Sturmian basis sets at the Hartree-Fock level
A discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modeling electronic structures is presented. The proposed basis-set construction selects Coulomb Sturmian functions using separate upper limits to their principal, angular momentum, and magnetic quantum nu...
Gespeichert in:
| Hauptverfasser: | , , |
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| Dokumenttyp: | Article (Journal) |
| Sprache: | Englisch |
| Veröffentlicht: |
18 January 2019
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| In: |
Physical review
Year: 2019, Jahrgang: 99, Heft: 1 |
| ISSN: | 2469-9934 |
| DOI: | 10.1103/PhysRevA.99.012512 |
| Online-Zugang: | Verlag, Volltext: http://dx.doi.org/10.1103/PhysRevA.99.012512 Verlag, Volltext: https://link.aps.org/doi/10.1103/PhysRevA.99.012512 
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| Verfasserangaben: | Michael F. Herbst, James Emil Avery, and Andreas Dreuw |
MARC
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| 245 | 1 | 0 | |a Quantum chemistry with Coulomb Sturmians |b construction and convergence of Coulomb Sturmian basis sets at the Hartree-Fock level |c Michael F. Herbst, James Emil Avery, and Andreas Dreuw |
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| 520 | |a A discussion of basis sets consisting of exponentially decaying Coulomb Sturmian functions for modeling electronic structures is presented. The proposed basis-set construction selects Coulomb Sturmian functions using separate upper limits to their principal, angular momentum, and magnetic quantum numbers. Their common Coulomb Sturmian exponent is taken as a fourth parameter. The convergence properties of such basis sets are investigated taking the second- and third-row atoms at the Hartree-Fock level as examples. Thereby, important relations between the values of the basis-set parameters and the physical properties of the electronic structure are recognized. Furthermore, a connection between the optimal, i.e., minimum-energy, Coulomb Sturmian exponent and the average Slater exponents values obtained by Clementi and Raimondi [J. Chem. Phys. 38, 2686 (1963)] is made. These features of Coulomb Sturmian basis sets emphasize their ability to correctly reproduce the physical features of the Hartree-Fock wave functions. As an outlook, the application of Coulomb Sturmian discretizations for molecular calculations and post-Hartree-Fock methods is briefly discussed. | ||
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