Related papers: Relativistic unitary coupled cluster theory and ap…
Relativistic coupled-cluster(RCC) theory has been employed to calculate the life time of the $6 ^2P_{3/2}$ state of single ionized lead($^{207}Pb$) to an accurac y of 3% and compared with the corresponding value obtained using second order…
Theory can provide important support at all the stages of spectroscopic experiments, from planning the measurements to the interpretation of the results. Such support is particularly valuable for the challenging experiments on heavy,…
Relativistic coupled-cluster single-double approximation is used to calculate positron-atom bound states. The method is tested on closed-shell atoms such as Be, Mg, Ca, Zn, Cd, and Hg where a number of accurate calculations is available. It…
We propose a relativistic unitary coupled cluster (UCC) expectation value approach for computing first-order properties of heavy-element systems. Both perturbative (UCC3) and non-perturbative (qUCC) commutator-based formulations are applied…
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 lifetime measurements of the metastable $6\mathrm{d}\, ^{2}\mathrm{D}_{5/2}$ and $6\mathrm{d}\, ^{2}\mathrm{D}_{3/2}$ states of Ra$^+$. The measured lifetimes, $\tau_{5} = $ 303.8(1.5) ms and $\tau_{3} = $ 642(9) ms, are important…
In this tutorial-style review we discuss basic concepts of coupled cluster theory and recent developments that increase its computational efficiency for calculations of molecules, solids and materials in general. We will touch upon the…
The coupled cluster calculations with accounting for relativistic effects to study spectroscopic and chemical properties of element 120 (E120) are performed. Similar calculations for Ba are also done and they are in a good agreement with…
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 classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
We present a general approach within the relativistic coupled-cluster theory framework to calculate exactly the first order wave functions due to any rank perturbation operators. Using this method, we calculate the static dipole and…
Using the relativistic coupled-cluster method, we have calculated ionization potentials, E1 matrix elements and dipole polarizabilities of many low-lying states of Ca$^+$. Contributions from the Breit interaction are given explicitly for…
This review article deals with some case studies of relativistic and correlation effects in atomic systems. After a brief introduction to relativistic many-electron theory, a number of applications ranging from correlation energy to parity…
We have developed a relativistic coupled-cluster theory to incorporate nuclear spin-dependent interaction Hamiltonians perturbatively. In this theory, the coupled-cluster operators in the electronic sector are defined as tensor operators of…
We evaluate the polarizabilities of the 5p_{1/2}, 6s, 6p_{1/2}, and 6p_{3/2} states of In using two different high-precision relativistic methods: linearized coupled-cluster approach where single, double and partial triple excitations of…
The magnetic dipole and electric quadrupole hyperfine constants of Aluminium ($^{27}Al$) atom are computed using the relativistic coupled cluster (CC) and unitary coupled cluster (UCC) methods. Effects of electron correlations are…
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…
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…
The present work tests the suitability of the narrow transitions $7s \ ^2S_{1/2} \to 6d ^2D_{3/2}$ and $7s ^2S_{1/2} \to 6d ^2D_{5/2}$ in Ra$^+$ for optical frequency standard studies. Our calculations of the lifetimes of the metastable…
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…