Curvature and unit-cell periodicity in the localized orbital scaling correction for bulk systems

The localized orbital scaling correction (LOSC) has shown great promise in correcting the systematic delocalization error common to density functional approximations. Recent work [1] demonstrated that Coulomb screening is necessary to apply LOSC to materials; ideally, this screening should be parameter-free and specific to each substance. Applying the exact second-order curvature operator of Mei et al. [2] addresses both concerns. We report here the development of an ab initio linear-response LOSC method for periodic boundary conditions. Utilizing the unit-cell periodic decomposition of Wannier orbital densities reported by Colonna et al. [3] improves computational efficiency. Preliminary data suggest major improvements in the computed fundamental gaps of semiconductors and insulators.



[1] PRB 106, 035147 (2022).

[2] J. Phys. Chem. Lett. 12, 7236 (2021).

[3] J. Chem. Theory Comput. 18, 5435 (2022).