Towards chemical accuracy: Fermi-Löwdin orbital self-interaction corrected density functional theory
POSTER
Abstract
In this contribution the authors give a brief insight into the Fermi-Löwdin orbital self-interaction correction (FLO-SIC) method. FLO-SIC restores the correct 1/r behavior which will be shown based on various dissociation curves for diatomic molecules. Further, the binding energies are significantly improved compared to standard semilocal exchange-correlation functionals. In addition to the improved energetics, the Fermi-Löwdin orbitals allow a straightforward analysis of chemical bonding.
We present a simple, ab-initio approach to investigate bond-order, aromaticity and (hyper-)valency of molecules and clusters.
[1] T. Hahn et al., JCP, vol. 143, 224104 (2015)
[2] T. Hahn et al., JCTC (2017), DOI: 10.1021/acs.jctc.7b00604
[3] D.-Y. Kao et al., JCP, vol. 147, 164107 (2017)
We present a simple, ab-initio approach to investigate bond-order, aromaticity and (hyper-)valency of molecules and clusters.
[1] T. Hahn et al., JCP, vol. 143, 224104 (2015)
[2] T. Hahn et al., JCTC (2017), DOI: 10.1021/acs.jctc.7b00604
[3] D.-Y. Kao et al., JCP, vol. 147, 164107 (2017)
*Financial support was granted by Deutsche Forschungsgemeinschaft (DFG) FOR1154, HA5070/3 and the Office of Naval Research grant N00014-16-1-2464.
Presenters
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Kai Trepte
- Physics Department and Science of Advanced Materials PhD Program, Central Michigan University
- Department of Physics and Science of Advanced Materials Ph.D. Program, Central Michigan University
- Department of Physics and Science of Advanced Materials Ph.D Program, Central Michigan Univeristy
- Physics Department and Science of Advanced Materials Ph.D program, Central Michigan University