Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn
Soft Condensed Matter
2009-10-31 v1
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.
Cite
@article{arxiv.cond-mat/9803286,
title = {Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn},
author = {C. Hartwigsen and S. Goedecker and J. Hutter},
journal= {arXiv preprint arXiv:cond-mat/9803286},
year = {2009}
}