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Self-interaction correction applied to molecules in solution

Wednesday (07.10.2020)
16:00 - 16:20

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 and FLO-SIC calculations for molecules

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, the mentioned methods 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)

Jakob Kraus
TU Bergakademie Freiberg
Additional Authors:
  • Sebastian Schwalbe
    TU Bergakademie Freiberg
  • Dr. Kai Trepte
    Central Michigan University
  • Prof. Dr. Jens Kortus
    TU Bergakademie Freiberg