The ground state energy of from the iteratively constructed quasirelativistic Hamiltonian and for different orders of the DKH Hamiltonian. DEQ: Four-component Dirac energy.
Number of iterations, for various schemes, necessary to converge the ten lowest electronic energies for atomic one-electron ions with charge to ten significant digits. The results with the Newton-Raphson update are in parentheses.
The electronic ground state of obtained with 50 Gaussian functions (Ref. 14, Ch. van Wuellen) DKH-type iteration scheme based on Eqs. (116) and (119), in comparison with various orders of the Douglas-Kroll-Hess (DKH) transformation. NRU: Newton-Raphson update.
Article metrics loading...
Full text loading...