Performance of Tao-Mo semilocal density functional in projector-augmented-wave method

TL;DR

This paper evaluates the Tao-Mo semilocal density functional's accuracy in predicting various solid state properties using the projector-augmented-wave method within the VASP software.

Contribution

It is the first comprehensive assessment of the Tao-Mo functional's performance in a plane wave basis for solid state calculations.

Findings

TM functional accurately predicts lattice constants and bulk moduli.

TM provides reliable band gap and cohesive energy estimates.

Solid state magnetic moments are well captured by TM.

Abstract

We assess the performance of Tao-Mo semilocal exchange correlation (TM) functional [J. Tao and Y. Mo, Phys. Rev. Lett. 117, 073001 (2016)] using projector-augmented-wave method with the plane wave basis set in Vienna ab initio simulation package (VASP). The meta-GGA level semilocal functional TM is an all purpose exchange-correlation functional which performs accurately for the wide range of molecular and solid state properties. The exchange functional part of TM is designed from the density matrix expansion (DME) technique together with the slowly varying fourth order gradient expansion. The correlation functional of the corresponding exchange is based on Tao-Perdew-Staroverov-Scuseria (TPSS) functional. We assess the performance of TM for solid state lattice constants, bulk moduli, band gaps, cohesive energies and magnetic moments of solids. It has been established that in plane wave basis the TM functional performs accurately in predicting all the solid state properties in semilocal level.