Accurate and efficient computation of the Kohn-Sham orbital kinetic energy density in the full-potential linearized augmented plane wave method

Lin-Hui Ye

The Kohn-Sham orbital kinetic energy density ${\tau }_{\sigma }(\vec{r})={\sum }_i{w}_{i\sigma }|\nabla {\psi }_{i\sigma }(\vec{r}){|}^2$ is one fundamental quantity for constructing meta-generalized grad…