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Relativistic radial electron density functions and natural orbitals from GRASP2018

Schiffmann, S. LU ; Li, J. G. ; Ekman, J. ; Gaigalas, G. LU ; Godefroid, M. ; Jönsson, P. and Bieroń, J. (2022) In Computer Physics Communications 278.
Abstract

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... (More)

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.

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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Density matrix, Electron density, Multiconfiguration wave functions, Natural orbitals, Relativistic contraction
in
Computer Physics Communications
volume
278
article number
108403
publisher
Elsevier
external identifiers
  • scopus:85129929965
ISSN
0010-4655
DOI
10.1016/j.cpc.2022.108403
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2022
id
548177e5-128c-43d3-978c-36f872e480be
date added to LUP
2022-08-18 08:49:24
date last changed
2025-10-14 11:07:40
@article{548177e5-128c-43d3-978c-36f872e480be,
  abstract     = {{<p>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. <br/></p>}},
  author       = {{Schiffmann, S. and Li, J. G. and Ekman, J. and Gaigalas, G. and Godefroid, M. and Jönsson, P. and Bieroń, J.}},
  issn         = {{0010-4655}},
  keywords     = {{Density matrix; Electron density; Multiconfiguration wave functions; Natural orbitals; Relativistic contraction}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Computer Physics Communications}},
  title        = {{Relativistic radial electron density functions and natural orbitals from GRASP2018}},
  url          = {{http://dx.doi.org/10.1016/j.cpc.2022.108403}},
  doi          = {{10.1016/j.cpc.2022.108403}},
  volume       = {{278}},
  year         = {{2022}},
}