Pseudopotentials that work: From H to Pu

Abstract

Recent developments have enabled pseudopotential methods to reproduce accurately the results of all-electron calculations for the self-consistent electronic structure of atoms, molecules, and solids. The properties of these potentials are discussed in the context of earlier approaches, and their numerous recent successful applications are summarized. While the generation of these pseudopotentials from all-electron atom calculations is straightforward in principle, detailed consideration of the differences in physics of various groups of atoms is necessary to achieve pseudopotentials with the most desirable attributes. One important attribute developed here is optimum transferability to various systems. Another is the ability to be fitted with a small set of analytic functions useful with a variety of wave-function representations. On the basis of these considerations, a consistent set of pseudopotentials has been developed for the entire Periodic Table. Relativistic effects are included in a way that enables the potentials to be used in nonrelativistic formulations. The scheme used to generate the numerical potentials, the fitting procedure, and the testing of the fit are discussed. Representative examples of potentials are shown that display attributes spanning the set. A complete tabulation of the fitted potentials is given along with a guide to its use.