The density-functional theory (DFT) approximations that are the most accurate for the
calculation of bandgap of bulk materials are hybrid functionals, such as HSE06, the modified …

Accurate theoretical prediction of the band offsets at interfaces of semiconductor
heterostructures can often be quite challenging. Although density functional theory has been …

A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …

The gradient expansion has been a long-standing guide rail in density-functional theory. We
here demonstrate that for exchange-correlation approximations that depend on the gradient …

We propose a one-electron self-interaction-free correlation energy functional compatible
with the order-of-limit problem-free Tao–Mo (TM) semilocal functional (regTM)[J. Tao and Y …

Adiabatic connection models (ACMs), which interpolate between the limits of weak and
strong interaction, are powerful tools to build accurate exchange–correlation functionals. If …

The Pauli kinetic energy enhancement factor α=(τ− τ W)/τ unif is an important density
ingredient, used to construct many meta-generalized gradient approximations (meta-GGA) …

We develop a realistic density functional approximation for the local gap, which is based on
a semilocal indicator that shows good screening properties. The local band model has …

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors
has been a persistent challenge for density-functional-theory (DFT)-based approaches …

Connections between the Görling–Levy (GL) perturbation theory and the parameters of
double-hybrid (DH) density functional are established via adiabatic connection formalism …