Preprint
Sep 2026
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 princ...
Yan-Yong Wang, Chandra Shahi, J. Perdew et al.
· 1 citation