Dresden 2017 – wissenschaftliches Programm
O 65: Electronic Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond
O 65.8: Poster
Dienstag, 21. März 2017, 18:30–20:30, P2-OG4
Binding energy curves for diatomic molecules obtained by FLO-SIC DFT — •Simon Liebing1, Sebastian Schwalbe1, Torsten Hahn1, Jens Kortus1, and Mark Roger Pederson2 — 1TU Bergakademie Freiberg, Institute for Theoretical Physics, Germany — 2Department of Chemistry, Johns Hopkins University, Baltimore, USA
The recently developed Fermi-Löwdin orbital method to correct the self-interaction error within DFT (FLO-SIC) [1,2]
is used to study bond dissociation of diatomic molecules (e.g. N2, O2 and LiF).
Binding energy curves are derived within this FLO-SIC methodology and the obtained results are compared to quantum chemical methods (RHF, UHF and ROHF in combination with CCSD/CCSD(T)).
Due to the fact that FLO-SIC DFT recovers the correct -1/r behaviour of the potential, the obtained energies for large (infinite) separations agree well with the quantum chemical results. Further, changing Fermi orbital configurations as a function of the separation distance are observed.
These distinct configurations could be interpreted as step-wise breaking of multiple bonds during the stretching of the considered molecule and corresponding alterations of spins within its electronic structure.
M. R. Pederson et al., JCP, vol. 140, 121103 (2014)
T. Hahn et al., JCP, vol. 143, 224104 (2015)