Berlin 2018 – scientific programme

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O: Fachverband Oberflächenphysik

O 10: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials I (joint session O/MM/DS/TT/CPP)

O 10.6: Talk

Monday, March 12, 2018, 11:45–12:00, HL 001

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

The self-interaction error (SIE) is a well-known problem in all semilocal density-functional approximations (DFAs), including the recently proposed "strongly constrained and appropriately normed" (SCAN) functional [1]. The so-called self-consistent Fermi-orbital SIC (FSIC) algorithm proposed by Pederson et al. [2] shows promising potential to eliminate the self-interaction error in semilocal approximations, which has been demonstrated for the local-spin-density approximation (LSDA) in a study of molecules.

We present an all-electron implementation of the self-consistent FSIC approach on the SCAN method [1]. Beside a systematic benchmark with respect to a selected molecular test set, we examine the performance of FSIC-SCAN in predicting the geometry of Pentacene, which is a well-documented challenge for standard semilocal DFAs [3]. Finally, we briefly discuss our ongoing work concerned with the implementation of the all-electron FSIC-SCAN approach for solids.

[1] J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015).

[2] M. R. Pederson and T. Baruah, Advances In Atomic, Molecular, and Optical Physics 64, 153 (2015).

[3] M. R. Pederson, T. Baruah, D. you Kao, and L. Basurto, The Journal of Chemical Physics 144, 164117 (2016).