Related papers: Saturated configuration interaction calculations f…
Large-scale calculations of atomic structures and radiative properties have been carried out for singly, doubly- and trebly ionized cerium. For this purpose, the purely relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method was…
Using the ground-state energy of 16-O obtained with the realistic V_UCOM interaction as a test case, we present a comprehensive comparison of different configuration interaction (CI) and coupled-cluster (CC) methods, analyzing the intrinsic…
The fully retarded dispersion interaction between an atom and a cluster or between two clusters is calculated. Results obtained with two different methods are compared. One is to consider a cluster as a collection of many atoms and evaluate…
Energy levels of germanium, tin and lead together with their single, double and triple ionized positive ions have been calculated using the $V^{N-M}$ approximation suggested in the previous work (Dzuba, physics/0501032) (M=4 - number of…
We describe low-lying collective excitations of atomic nuclei with the multi-reference covariant density functional theory, and combine them with coupled-channels calculations for heavy-ion fusion reactions at energies around the Coulomb…
In hot dense plasmas of intermediate or high-Z elements in the state of local thermodynamic equilibrium, the number of electronic configurations contributing to key macroscopic quantities such as the spectral opacity and equation of state,…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
Studying chemical reactions, particularly in the gas phase, relies heavily on computing scattering matrix elements. These elements are essential for characterizing molecular reactions and accurately determining reaction probabilities.…
Short-range corrections to long-range selected configuration interaction calculations are derived from perturbation theory considerations and applied to harmonium (with two to six electrons for some low-lying states). No fitting to…
This work presents a method for the ab initio calculation of isotope shift in atoms and ions with one valence electron above closed shells. As a zero approximation we use relativistic Hartree-Fock and then calculate correlation corrections.…
We formulate an energy-based atomistic-to-continuum coupling method based on blending the quasicontinuum method for the simulation of crystal defects. We utilize theoretical results from Ortner and Van Koten (manuscript) to derive optimal…
Quantum dots are artificial atoms used for a multitude of purposes. Charge defects are commonly present and can significantly perturb the designed energy spectrum and purpose of the dots. Voltage controlled exchange energy in silicon double…
Next investigations in our program of transition from the He atom to the complex atoms description have been presented. The method of interacting configurations in the complex number representation is under consideration. The spectroscopic…
We analyze a system of two colliding ultracold atoms under strong harmonic confinement from the viewpoint of quantum defect theory and formulate a generalized self-consistent method for determining the allowed energies. We also present two…
We provide an accurate calculation of the energy spectrum of three atoms interacting through a contact force in a one-dimensional harmonic trap, considering both spinful fermions and spinless bosons. We use fermionic energies as a benchmark…
In this paper, we consider the Dirac-Coulomb equation for many-particles, to describe the interaction between electrons in the system having many electrons. The four-component wave function will expanding into a finite basis-set, using…
Modeling potential alloys requires the exploration of all possible configurations of atoms. Additionally, modeling the thermal properties of materials requires knowledge of the possible ways of displacing the atoms. One solution to finding…
Precise theoretical calculations of open-shell atomic systems are critical for extracting fundamental physics parameters from precision experiments. Here we present proof-of-principle calculations illustrating the effectiveness of the…
Valence excitation spectra are computed for all deep-center silicon-vacancy defect types in 3C, 4H, and 6H silicon carbide (SiC) and comparisons are made with literature photoluminescence measurements. Nuclear geometries surrounding the…
We analyze the complex level structure of ions with many-valence-electron open [Kr] 4$d^\textrm{m}$ sub-shells ($\textrm{m}$=7-4) with ab initio calculations based on configuration-interaction many-body perturbation theory (CI+MBPT).…