Balanced and broadly-normed meta-generalized gradient approximation

Conventional semi-local density functional approximations for the exchange-correlation energy systematically underestimate fundamental band gaps. Advanced meta-generalized gradient approximations (meta-GGAs) can partially overcome this limitation through their orbital dependence via the kinetic energy density. In principle, the flexible meta-GGA form should allow for balanced performance across diverse properties. However, atomization energies, reaction barrier heights, and lattice constants, as well as band gaps, exhibit different sensitivities to the large parameter space of meta-GGA functionals. In this work, we explore the space of appropriate norms that guide the r$^2$SCAN-type functional construction through the interpolation function connecting two fundamental paradigms: the one-electron limit and the uniform electron gas limit. We introduce local modifications to a strongly-smoothed interpolation function and investigate their impact on functional performance. To further probe the limits of the meta-GGA framework, we include spin-unpolarized bonded systems among the set of norms. The resulting bonded-norm bn-r$^2$SCAN meta-GGA achieves balance: band-gap predictions approaching the accuracy of the ultra-nonlocal LAK meta-GGA and lattice constants of nearly r$^2$SCAN accuracy.

Source: arXiv:2609.09034v1 - http://arxiv.org/abs/2609.09034v1 PDF: https://arxiv.org/pdf/2609.09034v1 Original Link: http://arxiv.org/abs/2609.09034v1