Multiconfiguration Dirac-Hartree-Fock calculations of atomic electric dipole moments ofRa225,Hg199

Abstract

The multiconfiguration Dirac-Hartree-Fock method is employed to calculate atomic electric dipole moments in the ground states of 225 Ra, 199 Hg, and 171 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 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.

Spectra of barium, radium, and element 120: Application of the combined correlation-potential, singles-doubles, and configuration-interactionab initiomethods

“…Moreover, the measured low-lying excitation energies for radium are incomplete, and it is important to have high-precision predictions for these levels. There are already a number of theoretical works devoted to studies of fundamental symmetries violations in radium [7,[9][10][11][12][13][14] and to the radium spectra, lifetimes, and hyperfine structure [15][16][17][18][19][20][21]. There are also recent measurements of a few transition frequencies and lifetimes [22][23][24].…”

Electric dipole moments of superheavy elements: A case study on copernicium

“…Compared with Ref. [33] the double electron substitutions were, however, extended from the nsnp to the (n − 1)dnsnp shells in the present paper (see Sec. V below for details).…”

“…The full description of numerical methods, virtual orbital sets, electron substitutions, and other details of the computations can be found in Ref. [33]. Compared with Ref.…”

“…Then the "Riemann ζ tail" method, described in Ref. [33], was applied to sum up the contribution from the remaining bound states. To this end we showed that a summation over a Rydberg series, when extrapolated to large values of the principal quantum number n of the running electron (and where the energy denominator saturates at the ionization energy), converges to the Riemann ζ function.…”

“…The numerical representations of the wave functions were generated with the relativistic atomic structure package GRASP2K [27], based on the MCDHF method [26,[28][29][30][31][32]. Electron correlation effects were evaluated with methods described in our previous papers [33][34][35][36]. Core-valence and valence-valence correlations were included by allowing single and restricted double substitutions to five sets of virtual orbitals.…”