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 . Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for guaranteeing excellent transferability of the pseudopotentials.
- Received 1 August 1979
DOI:https://doi.org/10.1103/PhysRevLett.43.1494
©1979 American Physical Society