| Title |
Relativistic radial electron density functions and natural orbitals from GRASP2018 / |
| Authors |
Schiffmann, S ; Li, J.G ; Ekman, J ; Gaigalas, Gediminas ; Godefroid, M ; Jönsson, P ; Bieron, J |
| DOI |
10.1016/j.cpc.2022.108403 |
| Full Text |
|
| Is Part of |
Computer physics communications.. Amsterdam : Elsevier Science BV. 2022, vol. 278, art. no. 108403, p. [1-9].. ISSN 0010-4655. eISSN 1879-2944 |
| Keywords [eng] |
Electron density ; Density matrix ; Natural orbitals ; Multiconfiguration wave functions ; Relativistic contraction |
| Abstract [eng] |
A new module,RDENSITY, of the GRASP2018 package 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 that was developed for the ATSP2Kpackage. 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. 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. |
| Published |
Amsterdam : Elsevier Science BV |
| Type |
Journal article |
| Language |
English |
| Publication date |
2022 |
| CC license |
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