Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 81: Poster Session - New Methods: Theory
O 81.3: Poster
Wednesday, March 18, 2020, 18:15–20:00, P2/EG
Fermi-orbital descriptors: Interpretation, generation and bond order — •Sebastian Schwalbe1, Jakob Kraus1, Kai Trepte2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Germany — 2Central Michigan University, USA
Fermi-orbital descriptors (FODs) [1,2] are the core elements of the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method [3,4]. We provide an interpretation of these FODs and suggest that they carry chemical bonding information.
A central result is that optimized FOD positions forming an electronic geometry are in
correspondence with conceptional expectations from Linnett’s double-quartet theory, an extension of Lewis’ theory of bonding.
In addition, the implementation and application of independent methods for the automatic generation of these chemically important descriptors are discussed.
[1] S. Schwalbe et al., JCC, vol. 40, 2843 (2019)
[2] S. Schwalbe et al., arXiv:1905.02631 (2019)
[3] S. Schwalbe et al., JCC, vol. 39, 2463 (2018)
[4] M. R. Pederson et al., JCP, vol. 140, 121103 (2014)