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.
Abstract The ability of the atomic pseudopotential proposed in Part I to reproduce the all-electron basis set extension and correlation effects in molecules has been tested on F...
A formalism is developed for obtaining ab initio effective core potentials from numerical Hartree–Fock wavefunctions and such potentials are presented for C, N, O, F, Cl, Fe, Br...
A method is described for obtaining l-dependent relativistic effective core potentials (ECPs) from Dirac–Fock self-consistent field atomic wave functions. These potentials are d...
A consistent set of ab initio effective core potentials (ECP) has been generated for the main group elements from Na to Bi using the procedure originally developed by Kahn. The ...
A new approach to the construction of first-principles pseudopotentials is described. The method allows transferability to be improved systematically while holding the cutoff ra...
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