Related papers: Relativistic general-order coupled-cluster method …
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
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…
Searching for an accurate optical clock which can serve as a better time standard than the present day atomic clock is highly demanding from several areas of science and technology. Several attempts have been made to built more accurate…
We perform a global sensitivity analysis of the binding energy and the charge radius of the nucleus $^{16}$O to identify the most influential low-energy constants in the next-to-next-to-leading order chiral Hamiltonian with two- and…
We have developed an all particle Fock-space relativistic coupled-cluster method for two-valence atomic systems. We then describe a scheme to employ the coupled-cluster wave function to calculate atomic properties. Based on these…
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…
We analyze the electric dipole moments (PDMs) and static electric dipole polarizabilities of the alkali--alkaline-earth (Alk-AlkE) dimers by employing finite-field coupled-cluster methods, both in the frameworks of non-relativistic and…
We investigate roles of electron correlation effects in the determination of the $g_j$ factors of the $4s ~ ^2S_{1/2}$, $4p ~ ^2P_{1/2}$, $4p ~ ^2P_{3/2}$, $3d ~ ^2D_{3/2}$, and $3d ~ ^2D_{5/2}$ states, representing to different parities…
An atom exposed to an electric field will experience Stark shifts of its internal energy levels, proportional to their polarizabilities. In optical frequency metrology, the Stark shift due to background black-body radiation (BBR) modifies…
We propose a streamlined combination scheme of the transcorrelation (TC) and coupled cluster (CC) theory, which not only increases the convergence rate with respect to the basis set, but also extends the applicability of the lowest order CC…
Employing the relativistic coupled-cluster method, comparative studies of the parity non-conserving electric dipole amplitudes for the $7s \ ^2S_{1/2} \rightarrow 6d \ ^2D_{5/2}$ transitions in $^{210}$Fr and $^{211}$Fr isotopes have been…
We present a perturbative triples correction to the relativistic quadratic unitary coupled cluster singles and doubles (qUCCSD) method, denoted as qUCCSD[T]. The method builds upon the Hermitian structure of the unitary ansatz and employs a…
The Z-vector method in the relativistic coupled-cluster framework is used to calculate magnetic hyperfine structure constant ($A_J$) of alkali metals and singly charged alkaline earth metals in their ground state electronic configuration.…
Molecular lattice clocks enable the search for new physics, such as fifth forces or temporal variations of fundamental constants, in a manner complementary to atomic clocks. Blackbody radiation (BBR) is a major contributor to the systematic…
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…
Concurrent multiscale methods play an important role in modeling and simulating materials with defects, aiming to achieve the balance between accuracy and efficiency. Atomistic-to-continuum (a/c) coupling methods, a typical class of…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
Atomic clocks can measure the gravitational redshift predicted by general relativity with great accuracy and for height differences as little as 1 cm. All existing experiments, however, involve the comparison of two independent clocks at…
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…
Black-body radiation (BBR) shifts of $^3\!P_0-^1\!S_0$ clock transition in divalent atoms Cd and Zn are evaluated using accurate relativistic many-body techniques of atomic structure. Static polarizabilities of the clock levels and relevant…