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O: Fachverband Oberflächenphysik

O 81: Poster Session - New Methods: Theory

O 81.3: Poster

Mittwoch, 18. März 2020, 18:15–20:00, P2/EG

Fermi-orbital descriptors: Interpretation, generation and bond order — •Sebastian Schwalbe1, Jakob Kraus1, Kai Trepte2, and Jens Kortus11TU 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)

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