Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
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.
- Publication:
-
Physical Review B
- Pub Date:
- August 1998
- DOI:
- 10.1103/PhysRevB.58.3641
- arXiv:
- arXiv:cond-mat/9803286
- Bibcode:
- 1998PhRvB..58.3641H
- Keywords:
-
- 71.15.Hx;
- Condensed Matter - Soft Condensed Matter
- E-Print:
- doi:10.1103/PhysRevB.58.3641