We perform calculations of the $CP$-violating atomic and molecular electric dipole moments (EDMs) induced by the interaction of the nuclear Schiff moments with electrons. EDMs of atoms Eu, Dy, Gd, Ac, Th, Pa, U, Np, and Pu are of special interest since they have isotopes with strongly enhanced nuclear Schiff moments caused by the octupole nuclear deformation or soft octupole vibration mode. These atoms have open $4f$ or $5f$ shells making the calculations complicated. We use our special version of the configuration-interaction method combined with the many-body perturbation theory method adopted for an open $f$-shell case. To validate the method we perform similar calculations for simpler atoms (Xe, Hg, ${\mathrm{Tl}}^{+}$, Pb, ${\mathrm{Pb}}^{2+}$, Rn, Ra), where some earlier results are available. In addition, we present the estimates of the $CP$-violating nuclear spin–molecular axis interaction constants for molecules which may be of experimental interest, including AcF, AcN, ${\mathrm{AcO}}^{+}$, EuN, ${\mathrm{EuO}}^{+}$, ThO, PbO, and TlF. We also present updated values of the nuclear Schiff moments and atomic and molecular EDMs expressed in terms of the $CP$-violating $\pi$-meson–nucleon interaction constants ${\overline{g}}_0$, ${\overline{g}}_1$, ${\overline{g}}_2$, QCD parameter $\overline{\theta }$, and quark chromo-EDMs. The results may be used to test $CP$-violation theories and search for axion dark matter in atomic, molecular, and solid-state experiments.

• Received 7 December 2019
• Accepted 11 March 2020

DOI:https://doi.org/10.1103/PhysRevA.101.042504