Relativistic separable dual-space Gaussian Pseudopotentials from H to Rn

TL;DR

This paper extends separable dual-space Gaussian pseudopotentials to include relativistic effects, enabling accurate and efficient simulations for all elements from Hydrogen to Radon with a complete parameter set.

Contribution

The authors develop a relativistic version of separable dual-space Gaussian pseudopotentials applicable to the entire periodic table, providing a comprehensive parameter database.

Findings

Retains advantages of nonrelativistic pseudopotentials

Highly accurate across molecular calculations

Efficient for real space grid integration

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.