Abstract
The multiconfiguration Dirac-Hartree-Fock method is employed to calculate atomic electric dipole moments in the ground states of $^{225}\mathrm{Ra}$, $^{199}\mathrm{Hg}$, and $^{171}\mathrm{Yb}$. For the calculations of the matrix elements we extend the relativistic atomic structure package grasp2k. The extension includes programs to evaluate matrix elements of $\mathcal{P}\mathcal{T}$-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.
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