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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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          Pseudopotentials that work: From H to Pu

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            Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation

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              Nonlinear ionic pseudopotentials in spin-density-functional calculations

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                Author and article information

                Journal
                24 March 1998
                Article
                10.1103/PhysRevB.58.3641
                cond-mat/9803286
                8a6af838-d62f-4868-9b89-8cb96df6ebe1
                History
                Custom metadata
                cond-mat.soft

                Condensed matter
                Condensed matter

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