Abstract:
As an extension of recent work by Bachelet, Hamann, and Schlater, high-quality transferable norm-conserving pseudopotentials are derived for the 3d transition-metal elements Sc21 through Cu29. As a new feature the nonlinear exchange and correlation interaction between valence electrons is treated explicitly which allows the potentials to be used for spin-polarized calculations. The numerical pseudopotentials are fit to a small set of analytic functions which are convenient for a variety of wave-function representations. The quality of the fits and the transferability of the new pseudopotentials to strongly spin-polarized excited states are excellent as test results show. A complete table of the fitted pseudopotentials is presented. © 1983 The American Physical Society.
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