The use of Gaussian spinors in relativistic electronic structure calculations: the effect of the boundary of the finite nucleus of uniform proton charge distribution Original Research Article

The ground-state electronic energies of hydrogen-like ions are computed by solving the matrix Dirac equation in large basis sets of Gaussian spinors to compare the accuracy of the expansion method with that of Desclauxʹs finite-difference and Matsuokaʹs matching equation methods. The nuclei are approximated as spheres of uniform charge distribution. We examine in detail the quality of the computed spinors in the vicinity of the nuclear boundary where relativistic dynamics is also important.