Regensburg 2019 – scientific programme

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O: Fachverband Oberflächenphysik

O 4: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge I (joint session O/CPP/DS/TT)

O 4.3: Talk

Monday, April 1, 2019, 11:15–11:30, H9

Self-Interaction Corrected SCAN for Molecules and Solids: All-Electron Implementation with Numerical Atom-Centered Basis Functions — •Sheng Bi, Igor Ying Zhang, Christian Carbogno, and Matthias Scheffler — Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin

Electronic self-interaction is the most severe cause of inaccuracies in all semilocal density-functional approximations (DFAs), including the promising meta-GGA “strongly constrained and appropriately normed” (SCAN) functional [1]. This error can be alleviated via localized orbital scaling corrections [2] or via self-interaction corrections (SIC) based on Fermi-orbitals [3]. In this contribution, we follow the latter concept which involves solving a set of SIC constraints. Here, we present an all-electron implementation of the self-consistent SIC for semilocal DFAs, including SCAN. We first validate our implementation by inspecting certain properties (HOMO and dissociation energies) for a molecular test set, showing that SIC improves SCAN calculations. Furthermore, we compare the performance of SCAN-SIC and SCANα, i.e., SCAN with a fraction of exact exchange, in predicting the broken symmetry in pentacene – note that standard semilocal DFAs always favor symmetric solutions. Eventually, we discuss the extension of our SIC approach to periodic solids.

[1] J. Sun et al., Phys. Rev. Lett. 115, 036402 (2015).

[2] N. Q. Su et al., Proc. Natl. Acad. Sci. 115, 9678 (2018).

[3] Z. Yan et al., Phys. Rev. A 95, 052505 (2017).