Pseudopotentials for the3dtransition-metal elements

Abstract

As an extension of recent work by Bachelet, Hamann, and Schlüter, high-quality transferable norm-conserving pseudopotentials are derived for the $3d$ transition-metal elements ${}_{21}{}^{}{}_{}{}^{}\mathrm{Sc}$ through ${}_{29}{}^{}{}_{}{}^{}\mathrm{Cu}$. 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.