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Benchmark full configuration interaction calculations for the ground state of three-electron harmonium atoms

Harmonium atom is a widely known model system in which the attraction potential has been substituted by a harmonic one. The model, which has several features in common with an ordinary atom (binds electrons, has discrete energy spectra and exhibits shell structure governed by Hund’s rule), is the simplest solvable correlated model. Two-electron harmonium has been exhaustively reviewed in the literature but a few works have addressed three or more particles harmonium. The latter are of particular interest on the development of DMFT functionals, for which exists an exact two-electron solution. The approach described elsewhere (see talk by Prof. Cioslowski) for the calculation of ground-state energies of the two-electron harmonium atoms is applied in this work to obtain benchmarks for three-electron harmonium

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Autor: Matito i Gras, Eduard
Data: 6 juliol 2010
Resum: Harmonium atom is a widely known model system in which the attraction potential has been substituted by a harmonic one. The model, which has several features in common with an ordinary atom (binds electrons, has discrete energy spectra and exhibits shell structure governed by Hund’s rule), is the simplest solvable correlated model. Two-electron harmonium has been exhaustively reviewed in the literature but a few works have addressed three or more particles harmonium. The latter are of particular interest on the development of DMFT functionals, for which exists an exact two-electron solution. The approach described elsewhere (see talk by Prof. Cioslowski) for the calculation of ground-state energies of the two-electron harmonium atoms is applied in this work to obtain benchmarks for three-electron harmonium
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Cita: Matito i Gras, E. (2010). Benchmark full configuration interaction calculations for the ground state of three-electron harmonium atoms. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 3 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1691
Accés al document: http://hdl.handle.net/10256.1/1691
Llenguatge: eng
Editor: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Col·lecció: IX Girona Seminar
Drets: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
URI Drets: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Matèria: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Títol: Benchmark full configuration interaction calculations for the ground state of three-electron harmonium atoms
Tipus: info:eu-repo/semantics/lecture
Repositori: DUGiMedia

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