Improved Pauli Hamiltonian for local-potential problems

摘要: A recently published scheme for obtaining an approximate solution of the Dirac-Hartree-Fock equations atom is adapted and applied to related Dirac-Slater problem. For a given $\mathrm{nl}$, one solves explicitly only large component orbital instead four determined in calculations. The equation this single closely akin Pauli equation. [We find that mass-velocity Darwin operators are accurate zeroth (instead first) order $\frac{(E\ensuremath{-}V)}{{c}^{2}}$. We present forms which first cases expansion $\frac{(E\ensuremath{-}V)}{{c}^{2}}$ valid.] Atomic calculations uranium plutonium demonstrate method yields eigenvalues, eigenfunctions, spin-orbit parameters, excitation energies close agreement with results. can be incorporated into existing nonrelativistic molecular energy-band computer programs (such as those scattered-wave KKR APW methods). This would then permit nearly relativistic solutions problems without complications introduced by four-component-type solutions. discuss implementation scattered wave methods.