Related papers: Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities

Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities

URL: http://arxiv.org/abs/2209.09542v2
Date: Thu, 20 Oct 2022 23:38:20 GMT
Title: Relativistic effects on electronic pair densities: a perspective from the radial intracule and extracule probability densities
Authors: Mauricio Rodr\'iguez-Mayorga, Dani\"el Keizer, Klaas J.H. Giesbertz, and Luuk Visscher
Abstract summary: We study the effect on the pair probability, intracule, and extracule densities caused by relativity. Preliminary results suggest that this observation is also valid when electronic correlation effects are considered.
Score: 0.0
License: http://creativecommons.org/licenses/by/4.0/
Abstract: While the effect of relativity in the electronic density has been widely studied, the effect on the pair probability, intracule, and extracule densities has not been studied before. Thus, in this work, we unveil new insights related to changes on the electronic structure caused by relativistic effects. Our numerical results suggest that the mean inter-electronic distance is reduced (mostly) due to scalar-relativistic effects. As a consequence, an increase of the electron-electron repulsion energy is observed. Preliminary results suggest that this observation is also valid when electronic correlation effects are considered.

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