Multiconfiguration Dirac-Hartree-Fock calculations of atomic electric dipole moments of 225Ra, 199Hg, and 171Yb

Abstract

The multiconfiguration Dirac-Hartree-Fock method is employed to calculate atomic electric dipole moments in the ground states of Ra225, Hg199, and Yb171. For the calculations of the matrix elements we extend the relativistic atomic structure package grasp2k. The extension includes programs to evaluate matrix elements of PT-odd electron-nucleus tensor-pseudotensor and pseudoscalar-scalar interactions, the atomic electric dipole operator, the nuclear Schiff moment, and the interaction of the electron electric dipole moment with nuclear magnetic moments. The interelectronic interactions are accounted for through valence and core-valence electron correlation effects. The electron shell relaxation is included with separately optimized wave functions of opposite parities. © 2014 American Physical Society.