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      Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

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          Abstract

          We generalize the concept of separable dual-space Gaussian pseudopotentials to the relativistic case. This allows us to construct this type of pseudopotential for the whole periodic table and we present a complete table of pseudopotential parameters for all the elements from H to Rn. The relativistic version of this pseudopotential retains all the advantages of its nonrelativistic version. It is separable by construction, it is optimal for integration on a real space grid, it is highly accurate and due to its analytic form it can be specified by a very small number of parameters. The accuracy of the pseudopotential is illustrated by an extensive series of molecular calculations.

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          Generalized Gradient Approximation Made Simple

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            Self-Consistent Equations Including Exchange and Correlation Effects

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              Inhomogeneous Electron Gas

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                Author and article information

                Journal
                24 March 1998
                10.1103/PhysRevB.58.3641
                cond-mat/9803286
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                cond-mat.soft

                Condensed matter

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