Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn
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 …