Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session F01: Density Functional Theory and Beyond I
8:00 AM–10:12 AM,
Tuesday, March 15, 2022
Room: McCormick Place W-175A
Sponsoring
Unit:
DCP
Chair: Jianwei Sun, Tulane
Abstract: F01.00009 : Chemical bonding theories as guides for self-interaction corrections
10:00 AM–10:12 AM
Presenter:
Kai Trepte
(Stanford University)
Authors:
Kai Trepte
(Stanford University)
Sebastian Schwalbe
(TU Bergakademie Freiberg)
Simon Liebing
(Joint Institute for Nuclear Research Dubna)
Wanja T Schulze
(TU Bergakademie Freiberg)
Jens Kortus
(TU Bergakademie Freiberg)
Hemanadhan Myneni
(Science Institute and Faculty of Physical Sciences, University of Iceland)
Aleksei Ivanov
(Science Institute and Faculty of Physical Sciences, University of Iceland)
Susi Lehtola
(Virginia Tech)
Additionally, we show that using Lewis' theory as the starting point can lead to artifactual dipole moments of up to 1 Debye, while Linnett SIC dipole moments are in better agreement with experimental values. We suggest using the dipole moment as a diagnostic of symmetry breaking in SIC and monitoring it in all SIC calculations. We show that Linnett structures can often be seen as superpositions of Lewis structures and propose Linnett structures as a simple way to describe aromatic systems in SIC with reduced symmetry breaking.[1]
[1] K. Trepte et. al, arXiv:2109.08199 [physics.comp-ph] (2021)
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