Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

Phys. Rev. B 58, 3641 – Published 15 August 1998
C. Hartwigsen, S. Goedecker, and J. Hutter

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.

DOI: http://dx.doi.org/10.1103/PhysRevB.58.3641

  • Received 20 March 1998
  • Published in the issue dated 15 August 1998

© 1998 The American Physical Society

Authors & Affiliations

C. Hartwigsen, S. Goedecker, and J. Hutter

  • Max-Planck-Institut für Festkörperforschung, D-70569 Stuttgart, Germany

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