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

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