Numerical solution of the relativistic pair equation
Eva Lindroth
Phys. Rev. A 37, 316 (1988) - Published 1 January, 1988
Correlation has been treated relativistically by solutions of the pair equation, an inhomogeneous differential equation in two dimensions. The equation is solved within the no–(virtual-)pair approximation and is formally correct to order Ry. Continuum dissolution is rigorously avoided, by the use of projection operators. Correlation is treated starting from a suitable choice of a fully relativistic one-particle description of the atom. The solution of the equation involves additional difficulties as compared with the nonrelativistic case, which are discussed. Second-order energies arising from electrostatic and magnetic correlation have been calculated for the 1 ground state for a series of heliumlike systems (Z=2–50). The starting point has been either hydrogenlike wave functions or Dirac-Fock orbitals. Comparison has been made with other methods, showing good, sometimes excellent, agreement, and trends in the isoelectronic series are discussed. By iterative solutions of the exact pair equation a nonperturbative treatment of the two-body part of the static Coulomb interaction is obtained. This procedure has been used for s excitations.