Performance of Meta-GGA Functional Using the Self-Interaction Corrected Density from the Fermi-Lӧwdin Orbital Self-Interaction Correction Method
Yoh Yamamoto, Carlos Diaz, Rajendra R. Zope, and Tunna Baruah
University of Texas at El Paso, Department of Physics, El Paso, TX 79968
DFT is one of the very popular and versatile methods for many-body calculations in quantum chemistry, and the accuracy of DFT depends on the approximation used in the exchange-correlation functional. One of the known problems of the approximation is that the widely used density functional approximations (DFA) suffer self-interaction errors. The Fermi-Lӧwdin Orbital Self-Interaction Correction (FLOSIC) is a size-extensive implementation to achieve the self-interaction-free DFA [1,2]. Recently, we implemented the meta-GGA functionals including SCAN [3] in the FLOSIC code. It is found that DFT calculation using FLOSIC corrected density (DFT@FLOSIC) reveals accurate results in many cases. We will discuss our results of FLOSIC and DFT@FLOSIC calculations using the meta-GGA functional. Total energies, ionization energies, and atomization energies of atoms and molecules will be presented in this talk.
[1] M. R. Pederson et al., Journal of Chemical Physics 140, 121103 (2014).
[2] Z. Yang et al., Physical Review A 95, 052505 (2017).
[3] J. Sun et al., Physical Review Letter 115, 036402 (2015).
This work was supported by the Office of Basic Energy Sciences, US Department of Energy, DE-SC0002168 and DE-SC0018331