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Explicitly correlated wave functions for atoms and singly charged ions from Li through Sr: Variational and Diffusion Monte Carlo results
Uppsala University, Disciplinary Domain of Science and Technology, Physics, Department of Physics and Astronomy, Materials Theory.
2014 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 615, 21-25 p.Article in journal (Refereed) Published
Abstract [en]

Total energies calculated from explicitly correlated wave functions for the ground state of the atoms Li to Sr and their singly charged anions and cations are obtained. Accurate all electron, non-relativistic Variational and Diffusion Monte Carlo energies are reported. The quality of the results, when comparing with exact estimations and experimental electron affinities and ionization potential is similar for all of the atoms studied. The parameterization of the explicitly correlated wave functions for all of the atomic systems studied is provided.

Place, publisher, year, edition, pages
2014. Vol. 615, 21-25 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-239367DOI: 10.1016/j.cplett.2014.09.058ISI: 000344747400005OAI: oai:DiVA.org:uu-239367DiVA: diva2:774820
Available from: 2014-12-29 Created: 2014-12-22 Last updated: 2017-12-05Bibliographically approved

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Maldonado, Pablo

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