Relativistic radial electron density functions and natural orbitals from GRASP2018
(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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- author
- Schiffmann, S. LU ; Li, J. G. ; Ekman, J. ; Gaigalas, G. LU ; Godefroid, M. ; Jönsson, P. and Bieroń, J.
- organization
- publishing date
- 2022-09
- 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
- 2022-11-15 19:26:37
@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}}, }