Related papers: Saturated configuration interaction calculations f…
We calculate the spectra, electric dipole transition rates and isotope shifts of the super heavy elements Ds (Z=110), Rg (Z=111) and Cn (Z=112) and their ions. These calculations were performed using a recently developed, efficient version…
This paper addresses the challenges of solving the quantum many-body problem, particularly within nuclear physics, through the configuration interaction (CI) method. Large-scale shell model calculations often become computationally…
The accurate description of the non-linear response of many-electron systems to strong-laser fields remains a major challenge. Methods that bypass the unfavorable exponential scaling with particle number are required to address larger…
Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…
The beginning of the application of the method of interacting configurations in the complex number representation to the compound atomic systems has been presented. The spectroscopic characteristics of the Be atom in the problem of the…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
In this paper I propose a new model for representing the formation energies of multicomponent crystalline alloys as a function of atom types. In the cases when displacements of atoms from their equilibrium positions are not large, the…
We give a thorough analysis of the convergence properties of the configuration-interaction method as applied to parabolic quantum dots among other systems, including \emph{a priori} error estimates. The method converges slowly in general,…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
The structure of finite nuclei is investigated by employing an interaction model which is based on the low-momentum interaction $V_{lowk}$. It is supplemented by a density-dependent contact interaction fitted to reproduce the saturation…
We use the configuration interaction method and many-body perturbation theory to perform accurate calculations of energy levels, transition amplitudes, and lifetimes of low-lying states of barium and radium. Calculations for radium are…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
We have examined cobalt based valence tautomer molecules such as Co(SQ)$_2$(phen) using density functional theory (DFT) and variational configuration interaction (VCI) approaches based upon a model Hamiltonian. Our DFT results extend…
The Configuration Interaction (CI) method is applied to the calculation of the structures of a number of positron binding systems, including e+Be, e+Mg, e+Ca and e+Sr. These calculations were carried out in orbital spaces containing about…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
We develop a microscopic calculation scheme for the excitation spectrum of a single-electron atom localized near a dielectric nanostructure. The atom originally has an arbitrary degenerate structure of its Zeeman sublevels on its closed…
We develop a method to entangle neutral atoms using cold controlled collisions. We analyze this method in two particular set-ups: optical lattices and magnetic micro-traps. Both offer the possibility of performing certain multi-particle…
The combination of configuration interaction and many-body perturbation theory methods (CI+MBPT) is extended to non-perturbatively include configurations with electron holes below the designated Fermi level, allowing us to treat systems…
We calculate energies and hyperfine structure constants A and B for low-lying levels of $^{173}$Yb. The latter is treated as a two-electron atom. To account for valence-valence correlations the configuration interaction method is used.…