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Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

C. Hartwigsen·S. Goedecker·J. Hutter
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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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C. Hartwigsen, S. Goedecker, J. Hutter. 1998-03-24. Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn. https://doi.org/10.1103/physrevb.58.3641

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