Dresden 2017 – wissenschaftliches Programm
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HL: Fachverband Halbleiterphysik
HL 62: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - V
HL 62.12: Vortrag
Mittwoch, 22. März 2017, 17:45–18:00, GER 38
Chemical insight from Fermi-Löwdin orbitals — •Torsten Hahn1, Sebastian Schwalbe1, Simon Liebing1, Jens Kortus1, and Mark Pederson2 — 1Institute for Theoretical Physics, TU Freiberg, Germany — 2Department of Chemistry, Johns Hopkins University, Baltimore Maryland (MD), US
The recently developed Fermi-Löwdin orbital based method for correcting the self-interaction error in Density Functional Theory (FLO-SIC DFT) [1,2,3] is briefly introduced. Contrary to standard DFT approaches, where only auxiliary Kohn-Sham orbitals are available, FLO-SIC DFT delivers a set of well-defined, localised Fermi-Löwdin orbitals. These localised orbitals together with their optimised reference positions yield an inherently ‘chemical’ representation of bonding details in molecules that resembles remarkably well Lewis concept of lone and binding electron pairs. For complex examples, the method provides detailed insights into the bonding situation in terms of multi-center many-electron bonds in a natural, chemically-intuitive fashion.
[1] M. R. Pederson et al., JCP 140, 121103 (2014).
[2] M. R. Pederson, JCP 142, 064112 (2015).
[3] T. Hahn et al., JCP 143, 224104 (2015).