Phys. Rev. Lett. 43, 1494–1497 (1979)Norm-Conserving PseudopotentialsReceived 1 August 1979; published in the issue dated 12 November 1979 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 rc. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for r>rc guaranteeing excellent transferability of the pseudopotentials. © 1979 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevLett.43.1494
DOI:
10.1103/PhysRevLett.43.1494
PACS:
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