Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations
2005 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 123Article in journal (Refereed) Published
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
Atom and Molecular Physics and Optics
IdentifiersURN: urn:nbn:se:su:diva-23948DOI: 10.1063/1.1942467OAI: oai:DiVA.org:su-23948DiVA: diva2:196079
Part of urn:nbn:se:su:diva-6142005-08-182005-08-182011-01-18Bibliographically approved