Related papers: Relativistic general-order coupled-cluster method …
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…
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…
Three earlier relativistic coupled-cluster (RCC) calculations of dipole polarizability ($\alpha_d$) of the Cd atom are not in good agreement with the available experimental value of $49.65(1.65) \ e a_0^3$. Among these two are finite-field…
A calculation of the blackbody radiation shift of the B$^+$ clock transition is performed. The polarizabilities of the B$^+$ $2s^2$ $^1$S$^e$, $2s2p$ $^1$P$^o$, and $2s2p$ $^3$P$^o$ states are computed using the configuration interaction…
We measure the differential polarizability of the $^{176}$Lu$^+$ $^1S_0$ -to- ${^3}D_1$ clock transition at multiple wavelengths. This experimentally characterizes the differential dynamic polarizability for frequencies up to 372 THz and…
We present relativistic coupled-cluster (CC) calculations of energies, magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes for low-lying states of atomic boron. The trivalent boron atom is computationally treated…
Guided by perturbative analysis, we improve the accuracy of Aufbau suppressed coupled cluster theory in simple single excitations, multi-configurational single excitations, and charge transfer excitations while keeping the cost of its…
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…
We identify two metastable excited states in Sm$ ^{10+} $ highly charged ion as candidates for high accuracy optical clocks. Several atomic properties relevant to optical clock development are calculated using relativistic many-body…
We have calculated the ground state spectroscopic constants and the molecular properties, of a molecular ion BeLi + , such as dipole moment, quadrupole moment and dipole polarizability at different levels of correlation: many-body…
Motivated by the prospect of an optical frequency standard based on 43Ca+, we calculate the blackbody radiation (BBR) shift of the 4s_1/2-3d_5/2 clock transition, which is a major component of the uncertainty budget. The calculations are…
Demands from several areas of science and technology have lead to a worldwide search for accurate optical clocks with an uncertainty of 1 part in $10^{18}$, which is $10^{3}$ times more accurate than the present day cesium atomic clocks…
High-accuracy calculations of electric dipole polarizabilities and quadrupole moments ($\Theta$) of the clock states of the singly charged calcium (Ca$^+$), strontium (Sr$^+$) and barium (Ba$^+$) alkaline-earth ions are estimated by…
We develop a method based on the relativistic coupled-cluster theory to incorporate a perturbative interaction to the no-pair Dirac-Coulomb atomic Hamiltonian. The method is general and suitable to incorporate any perturbation Hamiltonian…
We report the general implementation of the relativistic equation-of-motion coupled-cluster method to calculate double ionization spectra (DI-EOMCC) of atomic and molecular systems. As a first application, this method is employed to…
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or…
Solid solutions occur when multiple chemical species share sites of a common crystal lattice. Although the single site occupation is random, chemical interaction preferences bias the occupation probabilities of neighboring sites, and this…
We present precise values of electric polarizabilities for the ground state of Zn due to second-order dipole and quadrupole interactions, and due to third-order dipole-quadrupole interactions. These quantities are evaluated in the linear…
A new theoretical approach to study the properties in solids, which are sensitive to a change of densities of the valence electrons in atomic cores (hyperfine structure constants, parameters of space parity (P) and time reversal (T)…
The next generation of atomic frequency standards based on an ensemble of neutral atoms or a single-ion will provide very stringent tests in metrology, applied and fundamental physics requiring a new step in very precise control of external…