Analytic properties of pseudo-potentials

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, , Citation J B Pendry 1968 J. Phys. C: Solid State Phys. 1 1065 DOI 10.1088/0022-3719/1/4/325

0022-3719/1/4/1065

Abstract

A new examination of the theory of pseudo-potentials, necessitated by the discovery that smoothness of the pseudo-wave function is not a relevant criterion for their effectiveness, provides an understanding of the analytic properties of pseudo-potentials in terms of their pseudo-core energies Ecprime. In particular, it is found for Hermitian pseudo-potentials that, if Ecprime greater, similar <c|H0|c>, the Born series cannot have good convergence properties, but, for Ecprime = 0, the series has good asymptotic convergence. The new pseudo-potential, with Ecprime = 0, is the correct form to use at all energies, but differs substantially from other forms only at higher energies. Its effectiveness is demonstrated by a model calculation.

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10.1088/0022-3719/1/4/325