Relativistic Vanderbilt Pseudopotentials

抄録

The ultrasoft separable pseudopotential proposed by Vanderbilt [Phys. Rev. B 41 (1990) 7892] is extended to include relativistic effects. The relativistic version of the Vanderbilt pseudopotential is well suited for large-scale electronic-structure calculations, using a plane-wave basis set, of systems containing heavy atoms, and has the same degree of transferability as the original Vanderbilt pseudopotential. The pseudopotential proposed in this letter, which is generated from full relativistic atomic calculations, can be used for nonrelativistic calculations. The usefulness of this new pseudopotential is demonstrated by applying it to the atomic calculation of cesium.