Improving the applicability of the Pauli kinetic energy density based semilocal functional for solids

Abstract

The Pauli kinetic energy enhancement factor $\alpha =(\tau -{\tau }^W)/{\tau }^{unif}$ is an important density ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) exchange-correlation (XC) energy functionals, including the very successful strongly constrained and appropriately normed (SCAN) semilocal functional. Another meta-GGA functional, known as MGGAC [Phys. Rev. B 100, 155140 (2019)], is also proposed in recent time depending only on the $\alpha$ ingredient and based on the generalization of the Becke-Roussel approach with the cuspless hydrogen exchange hole density. The MGGAC functional is proved to be a very useful and competitive meta-GGA semilocal functional for electronic structure properties of solids and molecules. Based on the successful implication of the ingredient $\alpha$, which is also useful to construct the one-electron self-interaction free correlation energy functional, here we propose revised correlation energy for MGGAC exchange functional which is more accurate and robust, especially for the high and low-density limits of the uniform density scaling. The present XC functional, named as revised MGGAC (rMGGAC), shows an impressive improvement for the structural and energetic properties of solids compared to its previous version. Moreover, the assessment of the present constructed functional shows to be quite useful in solid-state physics in terms of addressing several current challenging solid-state problems.

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Cited by in corpus (6)

• Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals
• Reproducibility of density functional approximations: how new functionals should be reported
• Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a non-empirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
• Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
• Improved electronic structure prediction of chalcopyrite semiconductors from a semilocal density functional based on Pauli kinetic energy enhancement factor
• Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals