Orbital-dependent improvements to density-functional approximations: Application of the FLO-SIC method
MPSD Seminar
- Date: Apr 12, 2018
- Time: 02:00 PM - 03:00 PM (Local Time Germany)
- Speaker: Torsten Hahn
- University Freiberg, Germany
- Location: CFEL (Bldg. 99)
- Room: Seminar Room III, EG.080
- Host: Angel Rubio
The accuracy of density functional theory (DFT) calculations is limited by the so called
self-interaction error [1]. The recently proposed Fermi-Löwdin orbital based method
[2,3,4] for self-interaction correction (FLO-SIC) is a unitary invariant and size
extensive approach to overcome this error. The current state of the method as
implemented in the NRLMOL program package is presented and the performance of
FLO-SIC DFT applied to atoms and molecules is discussed. The FLO-SIC method
restores the correct -1/r behaviour together with the atomic infinity limit
for bond dissociation and exhibits the energy derivative discontinuity.
In addition this method delivers a description of the chemical bonding as intuitive as
Lewis theory that may bridge the gap between DFT and chemical intuition.
[1] J. P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
[2] M. R. Pederson et al., J. Chem. Phys., vol. 140, 121103 (2014)
[3] M. R. Pederson, J. Chem. Phys., vol. 142, 064112 (2015)
[4] T. Hahn et. al., J. Chem. Phys., vol- 143, 224104 (2015)
self-interaction error [1]. The recently proposed Fermi-Löwdin orbital based method
[2,3,4] for self-interaction correction (FLO-SIC) is a unitary invariant and size
extensive approach to overcome this error. The current state of the method as
implemented in the NRLMOL program package is presented and the performance of
FLO-SIC DFT applied to atoms and molecules is discussed. The FLO-SIC method
restores the correct -1/r behaviour together with the atomic infinity limit
for bond dissociation and exhibits the energy derivative discontinuity.
In addition this method delivers a description of the chemical bonding as intuitive as
Lewis theory that may bridge the gap between DFT and chemical intuition.
[1] J. P. Perdew, A. Zunger, Phys. Rev. B 23, 5048 (1981)
[2] M. R. Pederson et al., J. Chem. Phys., vol. 140, 121103 (2014)
[3] M. R. Pederson, J. Chem. Phys., vol. 142, 064112 (2015)
[4] T. Hahn et. al., J. Chem. Phys., vol- 143, 224104 (2015)