Relativistic methods electric potentials

We have also performed the calculation of hyperfine coupling constants the electric quadrupole constant B and magnetic dipole constant A, with inclusion of nuclear finiteness and the Uehling potential for Li-like ions. Analogous calculations of the constant A for ns states of hydrogen-, lithium- and sodiumlike ions were made in refs [11, 22]. In those papers other bases were used for the relativistic orbitals, another model was adopted for the charge distribution in the nuclei, and another method of numerical calculation was used for the Uehling potential. 

In principle, it should also be possible to add a semi-loced potential to the non-relativistic all-electron Hamiltonian to eirrive at a quasi-rela-tivistic all-electron method. One such suggestion has been made by Delley [76], but the resulting method has only been tested for valence properties, which could also have been obtained by valence-only methods. Effective core potential methods have the advantage of a reduced computational effort (compared to all-electron methods) and are a valuable tool as long as one is aware of the limited domain of valence-only methods. Properties for which density variations in the atomic core are important should not be calculated this way. Examples are the electric field gradient at the nucleus or the nuclear magnetic shielding. 

The electric field gradients at the boron and metal sites for various transition metal diborides MB2 (M = Ti, V, Cr, Zr, Nb, Mo, and Ta) were calculated by Schwarz et al. (172) by means of the full-potential LAPW method as embodied in the Wien 95 code (45) in a scalar relativistic version. 

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