Relativistic radial electron density functions and natural orbitals from GRASP2018

Published: 17 May 2022| Version 1 | DOI: 10.17632/4sdrf5kfzd.1
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Description

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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Atomic Physics, Molecular Physics, Computational Physics, Electron Density

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