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Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations
Stockholm University, Faculty of Science, Department of Physics.
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123Article in journal (Refereed) Published
Abstract [en]

A critical analysis of usual shape-consistent spin-orbit pseudopotential extraction procedures is presented, considering the basic requirements of the atomic pseudopotentials. It is based on a perturbative analysis of both reference all-electron Dirac–Coulomb and pseudopotential calculations by means of the formalism developed by Lindgren and Morrisson. In the light of this analysis, we propose a new hybrid extraction of spin-orbit pseudopotentials, taking advantage of both shape-consistent and energy-consistent procedures. These new pseudopotentials are extracted and checked for the ground state of the halogens.

Place, publisher, year, edition, pages
American Institute of Physics , 2005. Vol. 123
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:su:diva-23948DOI: 10.1063/1.1942467OAI: diva2:196079
Part of urn:nbn:se:su:diva-614Available from: 2005-08-18 Created: 2005-08-18 Last updated: 2011-01-18Bibliographically approved

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