相关论文: Case studies of atomic properties using coupled-cl…
The article considers the successful implementation of relativistic equation-of-motion coupled cluster method for the electron attachment problem (EA-EOMCC) at the level of single- and double- excitation approximation. The implemented…
Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of $^{205}$Pb$^+$. Many-body effects have been considered to all orders using the relativistic coupled-cluster…
The refined values of the magnetic octupole moments of $^{113}$In and $^{115}$In are obtained by combining high-precision atomic calculations with corresponding hyperfine structure spectrum. We performed an \textit{ab initio }calculations…
The electric dipole moments of closed-shell atoms are sensitive to the parity and time-reversal violating phenomena in the nucleus. The nuclear Schiff moment is one such property, it arises from the parity and time reversal violating…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
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…
In this article we study the effects of higher body excitations in the relativistic CC calculations for atoms and ions with one valence electron using Fock-space CCSD, CCSD(T) and its unitary variants. The present study demonstrates that…
Nuclei with an octupole deformation have a non-zero electric octupole moment, electric dipole moment (EDM), Schiff moment and magnetic quadrupole moment (MQM) in the intrinsic frame which rotates with the nucleus. In a state with definite…
We use the perturbed relativistic coupled-cluster theory to compute the static electric dipole polarizabilities of the singly ionized alkali atoms, namely, Na$^+$, $^+$, Rb$^+$, Cs$^+$ and Fr$^+$. The computations use the…
We analyze the molecular electric dipole moments (PDMs) and static electric dipole polarizabilities of heteronuclear alkali dimers in their ground states by employing coupled-cluster theory, both in the non-relativistic and four-component…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
Heavy atom compounds represent a challenge for computational chemistry, due to the need for simultaneous treatment of relativistic and correlation effects. Often such systems exhibit also strong correlation which hampers the application of…
The electric dipole moment of atomic $^{199}$Hg induced by the nuclear Schiff moment and tensor-pseudotensor electron-nucleus interactions has been calculated. For this, we have developed and employed a novel method based on the…
We calculate the A and B hyperfine constants for the low-lying states of 229Th3+ using a high-precision relativistic all-order approach. By combining these calculations with measurements of the 6d and 5f hyperfine constants [C. J. Campbell…
An electrodynamical coupled cluster (CC) methodology starting from a covariant formalism and an equal time approximation, and finally based on the Dirac-Fock picture of the electron and positron fields and Coulomb gauge, is given here. The…
In heavy atoms and ions, nuclear structure effects are significantly enhanced due to the overlap of the electron wave functions with the nucleus. This overlap rapidly increases with the nuclear charge $Z$. We study the energy level shifts…
The CP-violating interaction of the nuclear magnetic quadrupole moment (MQM) of the $^{175}$Lu nucleus with electrons in the molecular cation LuOH$^+$ is studied. The resulting effect is expressed in terms of CP-odd parameters, such as…
We present state-of-the-art configuration interaction and coupled cluster calculations of the electron electric dipole moment, the nucleon-electron scalar-pseudoscalar, and the magnetic hyperfine interaction constants ($\alpha_{d_e},…
Ionization potentials, excitation energies, transition properties, and hyperfine structure constants of the low-lying $3p^6 3d^{9} \ ^2D_{5/2}$, $3p^6 3d^{9} \ ^2D_{3/2}$, $3p^5 3d^{10} \ ^2P_{3/2}$ and $3p^5 3d^{10} \ ^2P_{1/2}$ atomic…
We report our successful implementation of the full fledged relativistic equation of motion coupled cluster (EOMCC) method. This method is employed to compute the principal ionization potentials (IPs) of closed-shell rare gas atoms, He-like…