Improving the performance of Tao-Mo non-empirical density functional with broader applicability in quantum chemistry and material sciences

Abstract

A revised version of the semilocal exchange-correlation functional [Phys. Rev. Lett. 117, 073001 (2016)] (TM) is proposed by incorporating the modifications to its correlation content obtained from the full high-density second-order gradient expansion as proposed in the case of revised Tao-Perdew-Staroverov-Scuseria (revTPSS) [Phys. Rev. Lett. 103, 026403 (2009)] functional. The present construction improves the performance of TM functional over a wide range of quantum chemical and solid-state properties (thermochemistry and structural). More specifically, the cohesive energies, jellium surface exchange-correlation energies, and real metallic surface energies are improved by preserving the accuracy of the solid-state lattice constants and bulk moduli. The present proposition is not only physically motivated but also enhances the applicability of the TM functional. New physical insights with proper exemplification of the present modification which is presented here can further serve for more realistic non-empirical density functional construction.

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• Comparing first-principles density functionals plus corrections for the lattice dynamics of YBa${}_2$Cu${}_3$O${}_6$
• Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor