Related papers: Case studies of atomic properties using coupled-cl…
The Atom portal, udel.edu/atom, provides the scientific community with easily accessible high-quality data about properties of atoms and ions, such as energies, transition matrix elements, transition rates, radiative lifetimes, branching…
We perform coupled-cluster calculations for the doubly magic nuclei 4He, 16O, 40Ca and 48Ca, for neutron-rich isotopes of oxygen and fluorine, and employ "bare" and secondary renormalized nucleon-nucleon interactions. For the…
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calculation of ionization potential (IP), electron affinity (EA)…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
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,…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
We perform calculations of the CP-violating atomic and molecular electric dipole moments (EDM) induced by the interaction of the nuclear Schiff moments with electrons. EDM of atoms Eu, Dy, Gd, Ac, Th, Pa, U, Np and Pu are of special…
Unitary Coupled Cluster (UCC) theory is a promising variational method for electronic structure calculations, especially for strongly correlated systems and quantum computers. However, its practical application is limited by the steep…
Calculations of the static electric-dipole scalar and tensor polarizabilities are presented for two alkali atoms, Rb and Cs, for the $nS$, $nP_{1/2, 3/2}$, and $nD_{3/2, 5/2}$ states with large principal quantum numbers up to $n = 50$. The…
We present an efficient algorithm for one- and two-component relativistic exact-decoupling calculations. Spin-orbit coupling is thus taken into account for the evaluation of relativistically transformed (one-electron) Hamiltonian. As the…
Atomic forces are calculated for first-row monohydrides and carbon monoxide within electronic quantum Monte Carlo (QMC). Accurate and efficient forces are achieved by using an improved method for moving variational parameters in variational…
The aim of this work is to develop the relevant formalism for performing coupled-cluster (CC) calculations in nuclear matter and neutron star matter, including thereby important correlations to infinite order in the interaction and testing…
We investigate the role of electron correlation effects in the electric dipole polarizabilities of the ground states of the alkaline earth and ytterbium atoms by employing the relativistic coupled-cluster (RCC) theory. These effects are…
We calculate the magnetic quadrupole moment (MQM) of the deuteron at leading order in the systematic expansion provided by chiral effective field theory. We take into account parity and time-reversal violation which, at the quark-gluon…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
This article deals with the general implementation of 4-component spinor relativistic extended coupled cluster (ECC) method to calculate first order property of atoms and molecules in their open-shell ground state configuration. The…
Understanding the sources of losses and chemical reactions of ultracold alkali-metal molecules is among the critical elements needed for their application in precision measurements and quantum technologies. Recent experiments with…
Isotope shifts of the mean square radii (MSR) and electric quadrupole moments of even-even nuclei with 20< Z < 98$ are calculated using a dynamical microscopic model. A single particle Nilsson potential with the Seo set of correction term…
To improve our understanding of the quark-gluon dynamics underlying multiquark states, we systematically study their electromagnetic properties. In this study, the magnetic and quadrupole moments of the theoretically predicted…
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…