相关论文: All-order calculations of the spectra of superheav…
The relativistic coupled-cluster single-double method is used to calculate the dependence of frequencies of strong $E1$-transitions in many monovalent atoms and ions on the fine-structure constant $\alpha$. These transitions are used in the…
We calculate the energy levels and successive ionisation potentials (IPs) of ions of the three heaviest known Group 16 and 17 elements using a theoretical approach that combines the linearised coupled-cluster method, configuration…
Planned optical spectroscopy experiments in lawrencium (Lr, Z = 103) require accurate theoretical predictions of the location of spectral lines in order to narrow the experimental search window. We present ab initio calculations of the…
The hyperfine structure constants of the lowest $s$ and $p_{1/2}$ states of superheavy elements Z=119 and Z= 120$^+$ are calculated using {\em ab initio} approach. Core polarization and dominating correlation effects are included to all…
Mercury (Hg) and superheavy element copernicium (Cn) are investigated using equation-of-motion relativistic coupled-cluster (EOM-RCC) and configuration interaction plus many-body perturbation theory (CI+MBPT) methods. Key atomic properties…
Excitation energies, term designations, and $g$-factors of Th, Th$^{+}$ and Th$^{2+}$ are determined using a relativistic hybrid configuration interaction (CI) + all-order approach that combines configuration interaction and linearized…
Some methods for the convergence acceleration of the M{\o}ller-Plesset perturbation series for the correlation energy are discussed. The order-by-order summation is less effective than the Feenberg series. The latter is obtained by…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
Energy levels, magnetic dipole, and electric quadrupole hyperfine structure of the superheavy element rutherfordium (Rf, $Z$=104) and its first three ions are calculated using a combination of the configuration interaction, coupled-cluster…
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…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
Energy levels of the $1sns$ and $1snp$ states of ions along the helium isoelectronic sequence from carbon to uranium are calculated, with $n=3$-$7$. The computation is performed within the relativistic configuration-interaction method,…
We calculate the spectrum and allowed E1 transitions of the superheavy element Og (Z=118). A combination of configuration interaction (CI) and perturbation theory (PT) is used (Dzuba \textit{et at.} Phys. Rev. A, \textbf{95}, 012503…
Heavy polar diatomic molecules are currently among the most promising probes of fundamental physics. Constraining the electric dipole moment of the electron (eEDM), in order to explore physics beyond the Standard Model, requires a synergy…
In this paper we report on internal conversion coefficients for Z = 111 to Z = 126 superheavy elements obtained from relativistic Dirac-Fock (DF) calculations. The effect of the atomic vacancy created during the conversion process has been…
In this article, the molecular permanent electric dipole moments and components of static dipole polarizabilities for the electronic ground state of singly charged aluminum monohalides are reported. The coupled-cluster method by considering…
Energy levels, wavelengths, magnetic-dipole and electric-quadrupole transition rates between the low-lying states are evaluated for W$^{51+}$ to W$^{54+}$ ions with $3d^n$ (n = 2 to 5) electronic configurations using an approach combining…
We report a highly accurate \textit{ab initio} study of the ionization potential (IP) and electron affinity (EA) of element 119. Electronic correlation are treated within the relativistic coupled cluster theory including excitations up to…
The planned measurement of optical resonances in singly-ionised lawrencium (Z = 103) requires accurate theoretical predictions to narrow the search window. We present high-precision, ab initio calculations of the electronic spectra of…