Related papers: Computing the dipole polarizability of 48Ca with i…
Linear response approach to the relativistic coupled-cluster (RCC) theory has been extended to estimate contributions from the parity and time-reversal violating pseudoscalar-scalar (Ps-S) and scalar-pseudoscalar (S-Ps) electron-nucleus…
The static and dynamic electric multipolar polarizabilities and second hyperpolarizabilities of the H$_2^+$, D$_2^+$, and HD$^+$ molecular ions in the ground and first excited states are calculated nonrelativistically using explicitly…
We reveal limitations of several standard coupled-cluster (CC) methods with perturbation-theorybased noniterative or approximate iterative treatments of triple excitations when applied to thedetermination of highly accurate potential energy…
The values of charged pion polarizabilities obtained in the framework of chiral perturbation theory at the level of two-loop accuracy are compared with the experimental result recently reported by COMPASS Collaboration. It is found that the…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
Interesting electrical polarity in nanoclusters usually requires the polarizability to exceed the value R^3 of the classical sphere of radius R. We clarify how this occurs naturally in single electron quantum systems, and relate it to the…
An extension to the P3M algorithm for electrostatic interactions is presented, that allows to efficiently compute dipolar interactions in periodic boundary conditions. Theoretical estimates for the root-mean square error of the forces,…
The particle-particle random phase approximation (ppRPA) within the hole-hole channel was recently proposed as an efficient tool for computing excitation energies of point defects in solids [J. Phys. Chem. Lett. 2024, 15, 2757-2764]. In…
We introduce an approach to improve single-reference coupled cluster theory in settings where the Aufbau determinant is absent from or plays only a small role in the true wave function. Using a de-excitation operator that can be efficiently…
This work discusses a protocol for constructing highly accurate potential energy curves (PECs) for the lowest two states of Rb$_{2}^+$, i.e. $X\,{}^2{\Sigma}{_g^+}$ and $(1) {}^2\Sigma{_u^+}$, using an additivity scheme based on…
We demonstrate the capability of coupled-cluster theory to compute the Coulomb sum rule for the $^4$He and $^{16}$O nuclei using interactions from chiral effective field theory. We perform several checks, including a few-body benchmark for…
The static dipole polarizabilities of group 11 elements (Cu, Ag, and Au) are computed using the relativistic coupled-cluster method with single, double, and perturbative triple excitations. Three types of relativistic effects on dipole…
The rapid development of experimental techniques to produce ultracold alkali molecules opens the ways to manipulate them and to control their dynamics using external electric fields. A prerequisite quantity for such studies is the knowledge…
We report measurements of the $^{115}$In $7p_{1/2}$ and $7p_{3/2}$ scalar and tensor polarizabilities using two-step diode laser spectroscopy in an atomic beam. The scalar polarizabilities are one to two orders of magnitude larger than for…
A polarization analysis of the fine-structure intervals for the $n = 17$ Rydberg states of Mg and the $n = 29$ states of Si$^{2+}$ is performed. The coefficients of all terms in the polarization expansion up to $r^{-8}$ were computed using…
We report the implementation of a general-order relativistic coupled-cluster method for performing high-precision calculations of atomic and molecular properties. As a first application, the static dipole polarizabilities of the ground and…
Variational calculations of ground-state properties of $^4$He, $^{16}$O, and $^{40}$Ca are carried out employing realistic phenomenological two- and three-nucleon potentials. The trial wave function includes two- and three-body correlations…
We present a theoretical study of photoexcitation of highly charged ions from their ground states, a process which can be realized at the Gamma Factory at CERN. Special attention is paid to the question of how the excitation rates are…
We present calculations of the $^{40}$Ca transverse response function obtained from coupled-cluster theory used in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-next-to leading order in…
The effective electric field experienced by the unpaired electron in the ground state of PbF, which is a potential candidate in the search of electron electric dipole moment due to some special characteristics, is calculated using Z-vector…