Laplacian free and asymptotic corrected semilocal exchange potential applied to the band gap of solids

Abstract

It is well known that the modified semilocal exchange potentials explicitly designed for the study of solid-state band gaps are very successful in describing these properties. These exchange potentials are in principle designed either from a spherically averaged exchange hole or by satisfying the exact asymptotic conditions. In this present attempt, we use the recently developed novel technique of density matrix expansion to construct the model exchange hole potential. The proposed exchange hole potential is free from the Laplacian of density and generalized through the coordinate transformation. An improvement in the exchange energies of atoms using this potential is shown. The salient feature of the proposed semilocal potential is that it can be used within generalized Kohn–Sham formalism because of its Laplacian free representation. This modified potential is used in the framework of TBMBJ [Phys. Rev. Lett., 2009, 102, 226401] to calculate the band gaps of materials. The comparison and assessment of the newly constructed Laplacian free, asymptotically corrected semilocal potential to address the band gap problem show good agreement with the experimental band gaps and diversify the studies done in the same direction.