Norm-Conserving Pseudopotentials

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 $\mathcal{r}>{\mathcal{r}}_{c}$ guaranteeing excellent transferability of the pseudopotentials.

Identifiers

DOI

10.1103/physrevlett.43.1494

Citations and references