Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 124: Development of Novel Methods II
O 124.8: Talk
Friday, March 20, 2020, 12:15–12:30, WIL C107
Self-interaction correction applied to molecules in solution — •Jakob Kraus1, Sebastian Schwalbe1, Kai Trepte2, and Jens Kortus1 — 1TU Bergakademie Freiberg, Germany — 2Central Michigan University, USA
The Fermi-Löwdin orbital self-interaction correction (FLO-SIC [1]) combats the self-interaction error [2] found in common exchange-correlation
functionals of density functional theory (DFT), which is otherwise known as numerically efficient and reasonably accurate. While DFT calculations
assume T = 0 K and the gas phase, many chemical reactions happen near room temperature and in an aqueous solution, frequently leading to shifts
in energies. Thus, SIC and other approaches might profit from including thermochemical corrections and solvation effects. Here, electrostatic solvation was studied by combining the conductor-like screening model (COSMO [3]) with DFT, SIC-DFT, and wavefunction methods (HF, CCSD(T)).
Using the PySCF [4], PyFLOSIC [5], and ERKALE [6] codes, ionization potentials and standard enthalpies of formation were evaluated in the gas phase and in an aqueous solution.
[1] Pederson et al., JCP 140, 121103 (2014)
[2] Perdew and Zunger, PRB 23, 5048 (1981)
[3] Klamt and Schüürmann, JCS-PT 2, 799 (1993)
[4] Sun et al., CMS 8, e1340 (2017)
[5] Schwalbe et al., arXiv:1905.02631 (2019)
[6] Lehtola et al., JCC 33, 1572 (2012)