Norm-Conserving Pseudopotentials

TLDR: In this article, a simple procedure to extract pseudopotentials from ab initio atomic calculations is presented, which yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius.

Abstract: A very simple procedure to extract pseudopotentials from ab initio atomic calculations is presented. The pseudopotentials yield exact eigenvalues and nodeless eigenfunctions which agree with atomic wave functions beyond a chosen radius ${\mathcal{r}}_{c}$. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for $\mathcal{r}g{\mathcal{r}}_{c}$ guaranteeing excellent transferability of the pseudopotentials.