Distorted waves with exact nonlocal exchange: A canonical function approach

Abstract

It is shown how the Canonical Function approach can be used to obtain accurate solutions for the distorted wave problem taking account of direct static and polarisation potentials and exact non-local exchange. Calculations are made for electrons in the field of atomic hydrogen and the phaseshifts are compared with those obtained using a modified form of the DWPO code of McDowell and collaborators: for small wavenumbers our approach avoids numerical instabilities otherwise present. Comparison is also made with phaseshifts calculated using local equivalentexchange potentials and it is found that these are inaccurate at small wavenumbers. Extension of our method to the case of atoms having other than s-type outer shells is dicussed.

The Canonical Function Method and its applications in quantum physics

“…When it tends to a constant limit, we consider that the asymptotic region has been reached and the phaseshift is determined modulo 2π . Numerically, the phaseshift is actually calculated with the following steps (see Fakhreddine et al papers [13][14][15]):…”