Bulletin of the American Physical Society
APS March Meeting 2022
Volume 67, Number 3
Monday–Friday, March 14–18, 2022; Chicago
Session Q01: Density Functional Theory and Beyond V
3:00 PM–5:24 PM,
Wednesday, March 16, 2022
Room: McCormick Place W-175A
Sponsoring Unit: DCP
Chair: Eli Kraisler, Hebrew University of Jerusalem
Abstract: Q01.00003 : Kinetic peaks and step in the KS potential for molecular dissociation
3:48 PM–4:00 PM
We consider a two-electron, 1D model of a dissociating heteronuclear molecule and construct these components individually, showing the appearance of a secondary kinetic peak located where the step structure of the response potential goes to zero, as theorised in reference . Furthermore, we calculate the kinetic and response potentials for a dissociating homonuclear dimer subject to a linear electric field: the secondary peak is observed also in this case, supporting our intuition that a homonuclear molecule subject to a field is polarized and acts “as if” heteronuclear.
The presence of a peak of relatively sizeable intensity (10-2/ 10-3) in drastically low-density regions (below 10-50 in some cases) highlights the extreme sensitivity of the exact KS potential and the difficulty of designing density functional approximations to tackle dissociation processes.
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 S. Giarrusso, S. Vuckovic, and P. Gori-Giorgi, J. Chem. Theory Comput. 14, 4151 (2018)
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