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Relativistic radial electron density functions and natural orbitals from GRASP2018
Spectroscopy, Quantum Chemistry and Atmospheric Remote Sensing, Université libre de Bruxelles, Brussels, Belgium; Division of Mathematical Physics, Department of Physics, Lund University, SE-22100 Lund, Sweden.ORCID iD: 0000-0001-8487-6883
Institute of Applied Physics and Computational Mathematics, 100088 Beijing, People's Republic of China.ORCID iD: 0000-0002-9592-4964
Malmö University, Faculty of Technology and Society (TS), Department of Materials Science and Applied Mathematics (MTM).ORCID iD: 0000-0003-1945-5710
Institute of Theoretical Physics and Astronomy, Vilnius University LT-010222 Vilnius, Lithuania.ORCID iD: 0000-0003-0039-1163
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2022 (English)In: Computer Physics Communications, ISSN 0010-4655, E-ISSN 1879-2944, Vol. 278, p. 108403-108403, article id 108403Article in journal (Refereed) Published
Abstract [en]

A new module, RDENSITY, of the GRASP2018 package [1] is presented for evaluating the radial electron density function of an atomic state described by a multiconfiguration Dirac-Hartree-Fock or configuration interaction wave function in the fully relativistic scheme. The present module is the relativistic version of DENSITY [2] that was developed for the ATSP2K package [3]. The calculation of the spin-angular factors entering in the expression of the expectation value of the density operator is performed using the angular momentum theory in orbital, spin, and quasispin spaces, adopting a generalized graphical technique [4]. The natural orbitals (NOs) are evaluated from the diagonalization of the density matrix, taking advantage of its κ-block structure. The features of the code are discussed in detail, focusing on the advantages and properties of the NOs and on the electron radial density picture as a mean for investigating electron correlation and relativistic effects.

Place, publisher, year, edition, pages
Elsevier, 2022. Vol. 278, p. 108403-108403, article id 108403
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Energy Engineering
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URN: urn:nbn:se:mau:diva-53310DOI: 10.1016/j.cpc.2022.108403ISI: 000831314600006Scopus ID: 2-s2.0-85129929965OAI: oai:DiVA.org:mau-53310DiVA, id: diva2:1674105
Available from: 2022-06-21 Created: 2022-06-21 Last updated: 2025-09-08Bibliographically approved

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Ekman, JörgenJönsson, Per

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Schiffmann, S.Li, J.G.Ekman, JörgenGaigalas, G.Godefroid, M.Jönsson, Per
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