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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 r₂. Moreover, logarithmic derivatives of real and pseudo wave functions and their first energy derivatives agree for r>r₂ guaranteeing excellent transferability of the pseudopotentials.
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Hamann et al. (Mon,) studied this question.
www.synapsesocial.com/papers/696f159250a360e9ca1198fa — DOI: https://doi.org/10.1103/physrevlett.43.1494
D. R. Hamann
M. Schlüter
Chun-Yueh Chiang
Physical Review Letters
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