Related papers: Configuration interaction calculation for the isot…
Darwin-Foldy nuclear-size corrections in electronic atoms and nuclear radii are discussed from the nuclear-physics perspective. Interpretation of precise isotope-shift measurements is formalism dependent, and care must be exercised in…
Large scale calculations for the energy levels, transition rates, oscillator strengths, hyperfine interaction constants, Land\'e g$_J$ factors and isotope shifts have been performed for $1s^2$ and $1snl \: (n=2-8 $ and $l \leq (n-1) )$…
We derive ab inito exchange parameters for general non-collinear magnetic configurations, in terms of a multiple scattering formalism. We show that the general exchange formula has an anisotropic-like term even in the absence of spin-orbit…
In this paper we calculate exchange interaction constant between manganese ion inner electronic $d$-shell and GaAs valence band bounded hole using their microscopic multiparticle wave functions. We reveal its parametric dependence on…
Atomic partial charges are parameters of key importance in the simulation of Metal-Organic Frameworks (MOFs), since Coulombic interactions decrease with the distance more slowly than van der Waals interactions. But despite its relevance,…
The convergence of self-consistent field equations in mean-field nuclear-electronic orbital methods strongly depends on the choice of initial guesses for quantum nuclei. Although several such guesses have been proposed in the literature, a…
Based on relativistic wavefunctions from multiconfigurational Dirac-Hartree-Fock (MCDHF) and configuration interaction calculations, energy levels, radiative rates, and wavelengths are evaluated for all levels of 3s$^2$3p, 3s3p$^2$,…
We consider Bayesian estimate of static magnetic field, characterized by a prior Gaussian probability distribution, in systems of a few electron quantum dot spins interacting with infinite temperature spin environment via hyperfine…
The theory of heavy ion single charge exchange reactions is reformulated. In momentum space the reaction amplitude factorizes into a product of projectile and target transition form factors, folded with the nucleon-nucleon isovector…
We present a detailed investigation of the leading-order $m\alpha^5$ QED correction with inclusion of the finite-nuclear-mass effects. Previously, this correction had been calculated within an expansion in the electron-nucleus mass ratio…
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,…
An efficient method to compute magnetic exchange interactions in systems with strong correlations is introduced. It is based on a magnetic force theorem which evaluates linear response due to rotations of magnetic moments and uses a novel…
The computation of radiative opacity or emissivity of hot dense matter is a challenging task. It requires accounting for an immense number of energy levels and lines across various excitation and ionization states. Whether in local…
A method for calculating the field shift contribution to isotope shifts in many-electron atoms, incorporating quantum electrodynamics (QED) effects, is introduced. We also implement the model QED approach to incorporate QED contribution to…
Using the homogeneous electron gas (HEG) as a model, we investigate the sources of error in the `initiator' adaptation to Full Configuration Interaction Quantum Monte Carlo (i-FCIQMC), with a view to accelerating convergence. In particular…
Calculation of the Dirac hydrogen atom spectrum in the framework of dynamical fine structure constant (alpha) variability discloses a small departure in the laboratory from Sommerfeld's formula for the fine structure shifts, possibly…
The unusual ratio of the neutron and proton transition matrix elements, $M_n/M_p$, may indicate the exotic feature of decoupled neutron and proton density distributions. In this contribution we show that these transition matrix elements are…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
The specific mass shift in the electron affinity between ^{35}Cl and ^{37}Cl has been determined by tunable laser photodetachment spectroscopy to be -0.51(14) GHz. The isotope shift was observed as a difference in the onset of the…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods are used to provide excitation energies, radiative transition data, lifetimes, Lande g-factors, hyperfine interaction constants and…