TY  - JOUR
TI  - Efficacious Form for Model Pseudopotentials
AU  - Leonard Kleinman
AU  - D. M. Bylander
PY  - 1982
JO  - Physical Review Letters
DO  - 10.1103/physrevlett.48.1425
UR  - https://doi.org/10.1103/physrevlett.48.1425
AB  - A simple way has been discovered to put model pseudopotentials, $V(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}})={\ensuremath{\Sigma}}_{\mathrm{lm}}|{Y}_{\mathrm{lm}}〉{V}_{l}(r)\ifmmode\times\else\texttimes\fi{}〈{Y}_{\mathrm{lm}}|$, into a form which reduces the number of integrals of $V(\stackrel{\ensuremath{\rightarrow}}{\mathrm{r}})$ required for an energyband calculation from $\frac{\mathrm{mn}(n+1)}{2}$ to $\mathrm{mn}$ for each $l$ in the sum (where $n$ is the number of plane waves used in the expansion and $m$ the number of points in the Brillouin zone at which the calculation is performed). The new form may be chosen to improve the accuracy of the pseudopotential when used in other chemical environments.
ER  -