arXiv subjects

Per Jönsson

Publications and source records attributed to Per Jönsson.

At least 19 recordsLinked to original sources

arXiv2026

A CSFG-based neural network basis-selection method for large-scale RCI calculations within GRASPG

We present a neural network (NN) basis-selection method for large-scale relativistic configuration interaction (RCI) calculations in GRASPG. The method employs configuration state function generators (CSFGs), each of which generates a set of configuration state functions (CSFs) with the same spin-angular couplings, as the basic selection units for the NN. A constant-orbital feature-elimination strategy removes feature channels whose values remain unchanged across the CSFG pool. The CSFG representation reduces the number of learning units processed by the NN by more than one order of magnitude, while constant-orbital feature elimination further reduces the dimensionality of the NN input. Combined with the high-performance GRASPG framework, the method improves the efficiency of both NN selection and subsequent RCI calculations, maintaining a balance between accuracy and computational cost. In a moderate Ni(12+) benchmark, where the corresponding full-space RCI calculation is still feasible, the CSFs generated by the retained CSFG sets reproduce the full-space RCI results at the few inverse-centimeter level for the target states. For the representative J = 0, even-parity block, the complete workflow reduces the wall time by 75.6 percent, and the peak memory required by a single RCI calculation is reduced by a factor of 10.1. In a larger-scale calculation with a full CSF expansion containing 1.27 x 10^9 CSFs, the method retains only 1.1-1.9 percent of the full-space CSFs and yields energy levels in good agreement with experimental data and other resource-intensive theoretical calculations.

physics.atom-ph↗

arXiv2026

Non-orthogonal extension of Graspg - dynamic electron correlation for large and compact active spaces

Accurate relativistic multiconfiguration calculations of correlation-sensitive atomic properties are often limited by the rapid growth of configuration state function expansions when a single common orthonormal orbital basis is used. In this work, a partitioned correlation function interaction (PCFI) method is developed for relativistic atomic structure calculations. The correlation space is separated into physically motivated components, which are optimized independently with correlation-specific orbital sets. The interactions between configuration spaces constructed from mutually non-orthogonal orbital sets are evaluated using biorthonormal transformations, allowing different correlation effects to be combined in a compact final interaction calculation. Full details of the method are provided, emphasizing its connection to configuration state function generators (CSFGs), which significantly reduce the time required to construct the Hamiltonian matrix in conventional RCI calculations. Applications to the neutral Li, Be, and Al atoms are presented for energy levels, mass shifts and hyperfine structure constants. Compared with conventional relativistic configuration interaction (RCI) calculations that rely on a single orbital basis, PCFI produces more compact and predictable convergence patterns for both total and transition energies. It also offers greater stability for correlation-sensitive properties such as specific mass shifts and hyperfine constants. By using property-oriented partitions, PCFI captures core-polarization effects more effectively, thereby reducing the oscillatory behavior often observed in standard RCI approaches. Overall, the results demonstrate that PCFI provides a promising and computationally efficient framework for accurate relativistic multiconfiguration calculations of correlation-dependent atomic properties.

physics.atom-ph↗

arXiv2026

Applications of quantum annealing to magnetic dipole hyperfine structure constants: First results beyond energies for atoms

We report the first results of the magnetic dipole hyperfine structure (HFS) constants of neutral $\mathrm{Li}$, Li-like $\mathrm{Be}$, neutral $\mathrm{Na}$, and Na-like $\mathrm{Mg}$ using a modified version of the Quantum Annealer Eigensolver (QAE) algorithm on D-Wave's quantum hardware. The results are benchmarked against relativistic configuration interaction with multiconfiguration Dirac Hartree-Fock (MCDHF) calculations using the General-purpose Relativistic Atomic Structure Package (GRASP), and simulated annealing. In our modified QAE, a zooming-and-sigma-annealing approach with a floating-point encoding scheme is adopted to estimate the ground-state eigenvalue and eigenvector of the relativistic Dirac-Coulomb Hamiltonian matrices ($H_{\mathrm{DC}}$) constructed from 11 or fewer configuration state functions (CSFs). For calculations with extended correlation orbital sets, we applied a CSF truncation scheme, retaining only CSFs (up to 12) that make significant contributions to the ground-state wavefunction. Our modified QAE precision is kept limited to three decimal places (up to 10 qubits). Hardware demonstrations on the D-Wave quantum processing unit (QPU) yielded results that were completely consistent with GRASP (at the chosen precision) in determining the magnetic dipole HFS constants, with accuracy varying across systems and $H_{\mathrm{DC}}$ matrix dimensions.

quant-ph↗

arXiv2026

Ag I model atom and the 3D non-LTE solar silver abundance

Silver is an important light neutron-capture element whose stellar abundances help constrain the origin of the weak r-process. The Sun is an important reference point for such studies; moreover, being a moderately volatile element in CI chondrites, the solar silver abundance is interesting as a diagnostic for the debated Sun-CI abundance vs. condensation temperature trend. These studies require accurate silver abundances that go beyond the commonly used assumptions of 1D atmospheres and local thermodynamic equilibrium (LTE); however, no consistent 3D non-LTE analysis of silver has been available to date. We present a new Ag I model atom built from carefully curated radiative and collisional data, including newly computed oscillator strengths using an ab initio multi-configurational Hartree-Fock method and inelastic hydrogen collision rates based on a combined asymptotic and free-electron model approach. We assess modelling uncertainties via targeted sensitivity tests, finding the results most sensitive to hydrogen collision data. Applying the model to the solar Ag I 328 and 338 nm resonance lines, we find severe positive abundance corrections from coupled 3D and non-LTE effects. Using revised equivalent width measurements, we derive a recommended solar 3D non-LTE silver abundance of 1.15 +/- 0.08. This is an increase of 0.19 dex relative to the current reference value. Our ab initio model significantly reduces the discrepancy with the meteoritic value from 0.25 to 0.06 dex; moreover, this residual offset is consistent with recent results for other moderately volatile elements. The Sun provides the benchmark test for the first Ag I non-LTE model atom presented here. In subsequent work, this model will be applied to determine 3D non-LTE silver abundances in metal-poor dwarfs and giants, enabling improved constraints on Galactic chemical evolution and weak r-process nucleosynthesis.

astro-ph.SR↗

arXiv2026

Atomic data benchmarked by Large-scale Multiconfiguration Dirac-Hartree-Fock Calculations for Beryllium

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 isotope shift parameters for the 99 lowest levels of configurations 1s^22snl (n <= 7) + 1s^22p^2 in beryllium. Compared with available experimental excitation energies, the average difference with the standard deviation is 7.08 +/- 1.14cm^-1 (0.011% +/- 0.003%), which demonstrates the excellent theory-observation agreement. The uncertainties of the transition rates are estimated based on two independent methods. The present MCDHF/RCI oscillator strengths and those obtained from the explicitly correlated Gaussian (ECG) method all agree within 2%, except for four transitions affected by strong cancellation effects. For lifetimes, hyperfine splittings and isotope shifts, the present MCDHF/RCI results show good agreement with the few available experimental values, supporting the reliability of our predictions for many states lacking experimental measurements. These comprehensive results can be used in line identification and diagnostics of astrophysical plasmas.

physics.atom-ph↗

arXiv2025

$\textit{Ab initio}$ multiconfigurational calculations of experimentally significant energy levels and transition rates in Lr I $\left( Z=103 \right)$

Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference calculation is performed, allowing for substitutions from the core within a sufficiently large active set to effectively capture the influence of the core on the valence shells, improving upon previous multiconfigurational calculations. An additional calculation utilising a multireference set is performed to account for static correlation effects which contribute to the wavefunction. Reported energies for the two selected transitions are 20716$\pm$550 $\text{cm}^{-1}$ and 28587$\pm$650 $\text{cm}^{-1}$ for $7\!s^2 8s~^{2} \! {S}_{1\!/\!2}$ $\rightarrow$ $7\!s^2 7\!p ~^{2} \! {P}^{o}_{1\!/\!2 }$ and $7\!s^2 7\!d ~^{2} \! {D}_{3\!/\!2 }$ $\rightarrow$ $7\!s^2 7\!p ~^{2} \! {P}^{o}_{1\!/\!2 }$, respectively.

physics.atom-ph↗

arXiv2025

Comparative Analysis of Mg$^+$ Properties using Multiconfiguration Dirac-Hartree-Fock and Relativistic Coupled-cluster Methods

We demonstrate behaviors of correlation effects in the calculations of atomic properties through two commonly employed many-body methods; namely multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic coupled-cluster (RCC) methods. Particularly, we have bench-marked excitation energies, electric dipole (E1) matrix elements, magnetic dipole hyperfine structure constants ($A_{hf}$), and isotope shift (IS) constants in the singly ionized magnesium (Mg$^+$) systematically at different levels of approximation of both methods. We have also estimated the E1 polarizability of the ground state and lifetimes of the excited states using the E1 matrix elements from both methods. All these results are compared with the experimental values wherever available. We find that the computed results agree well with each other with a few exceptions; particularly the $A_{hf}$ and IS constants from the RCC method are found to agree with the measurements better. This comparison analysis would be useful in evaluating the above-discussed properties in other atomic systems using the MCDHF and RCC methods more reliably.

physics.atom-ph↗

arXiv2025

Atomic determination of the nuclear quadrupole moment $\mathrm{Q}(^{209}{\rm Bi})$ using the multi-configuration Dirac-Hartree-Fock method

The multiconfiguration Dirac-Hartree-Fock method implemented in the Grasp2018 package was employed to calculate the magnetic dipole hyperfine interaction constants and electric field gradients of levels in the ground configuration of the neutral bismuth atom. Combining the calculated electric field gradient of the ground state with the measured electric quadrupole hyperfine interaction constant, we extracted the nuclear quadrupole moment for the $^{209}$Bi isotope, $\mathrm{Q}(^{209}\textbf{Bi}) = -422(22)$~mb. This value, together with other results obtained from atomic- and molecular-structure calculations, created the ``world average" nuclear quadrupole moment of this isotope, $\mathrm{Q}(^{209}\textbf{Bi}) = -420(17)$~mb.

physics.atom-ph↗

arXiv2025

Collinear laser spectroscopy on neutron-rich actinium isotopes

High-resolution collinear laser spectroscopy of neutron-rich actinium has been performed at TRIUMF's isotope separator and accelerator facility ISAC. By probing the $7s^2~^1S_0$ $\rightarrow$ $6d7p~^1P_1$ ionic transition, the hyperfine structures and optical isotope shifts in $^{225, 226, 228, 229}\!$Ac$^+$ have been measured. This allows precise determinations of the changes in mean-square charge radii, magnetic dipole moments, and electric quadrupole moments of these actinium isotopes. The improved precision of charge radii and magnetic moments clears the ambiguity in the odd-even staggering from previous studies. The electric quadrupole moments of $^{225, 226, 228, 229}\!$Ac are determined for the first time.

nucl-ex↗

arXiv2024

Graspg -- An extension to Grasp2018 based on Configuration State Function Generators

The Graspg program package is an extension of Grasp2018 [Comput. Phys. Commun. 237 (2019) 184-187] based on configuration state function generators (CSFGs). The generators keep spin-angular integrations at a minimum and reduce substantially the execution time and the memory requirements for large-scale multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (CI) atomic structure calculations. The package includes the improvements reported in [Atoms 11 (2023) 12] in terms of redesigned and efficient constructions of direct- and exchange potentials, as well as Lagrange multipliers, and additional parallelization of the diagonalization procedure. Tools have been developed for predicting configuration state functions (CSFs) that are unimportant and can be discarded for large MCDHF or CI calculations based on results from smaller calculations, thus providing efficient methods for a priori condensation. The package provides a seamless interoperability with Grasp2018. From extensive test runs and benchmarking, we have demonstrated reductions in the execution time and disk file sizes with factors of 37 and 98, respectively, for MCDHF calculations based on large orbital sets compared to corresponding Grasp2018 calculations. For CI calculations, reductions of the execution time with factors over 200 have been attained. With a sensible use of the new possibilities for a priori condensation, CI calculations with nominally hundreds of millions of CSFs can be handled.

physics.atom-ph↗

arXiv2022

Signs in isotope shifts: a perennial headache

Signs of the different contributions to the isotope shift of an atomic line are discussed in details to clarify some confusing differences between the electronic parameters calculated with RIS (Nazé et al. Comput. Phys. Commun. 184 (2013) 2187 ; Ekman et al. Comput. Phys. Commun. 235 (2019) 433) and those appearing in other commonly used expressions.

physics.atom-ph↗

arXiv2021

Weak Correlation and Strong Relativistic Effects on the Hyperfine Interaction in Fluorine

In previous work devoted to {\it ab initio} calculations of hyperfine structure constants in nitrogen and fluorine atoms, we observed sizeable relativistic effects, a priori unexpected for such light systems, that can even largely dominate over electron correlation. We observed that the atomic wave functions calculated in the Breit-Pauli approximation describe adequately the relevant atomic levels and hyperfine structures, even in cases for which a small relativistic $LS$-term mixing becomes crucial. In the present work we identify new levels belonging to the spectroscopic terms $2p^4(^3\!P) 3d ~ \; ^{2,4}\!(P,D,F)$ of the fluorine atom, for which correlation effects on the hyperfine structures are small, but relativistic $LS$-term admixtures are decisive to correctly reproduce the experimental values. The Breit-Pauli analysis of the hyperfine matrix elements nails cases with large cancellation, either between $LS$ pairs for individual hyperfine operators, or between the orbital and the spin-dipole contributions. Multiconfiguration Dirac-Hartree-Fock calculations are performed to support the Breit-Pauli analysis.

physics.atom-ph↗

arXiv2021

Benchmarking calculations with spectroscopic accuracy of level energies and wavelengths in W LVII - W LXII tungsten ions

Atomic properties of $n=3$ states of the W$^{56+}$ $-$ W$^{61+}$ ions are systematically investigated through two state-of-the-art methods, namely, the second-order many-body perturbation theory, and the multi-configuration Dirac-Hartree-Fock method combined with the relativistic configuration interaction approach. The contributions of valence-valence and core-valence electron correlations, the Breit interaction, the higher-order retardation correction beyond the Breit interaction through the transverse photon interaction, and the quantum electrodynamical corrections to the excitation energies are studied in detail. The excitation energies and wavelengths obtained with the two methods agree with each other within \approx 0.01 %. The present results achieve spectroscopic accuracy and provide a benchmark test for various applications and other theoretical calculations of W$^{56+}$ $-$ W$^{61+}$ ions. They will assist spectroscopists in their assignment and direct identification of observed lines in complex spectra.

physics.atom-ph↗

arXiv2020

$\textit{Ab initio}$ electronic factors of the $A$ and $B$ hyperfine structure constants for the $5s^25p6s \; ^{1,3}\! P^{\rm o}_{1}$ states in Sn I

Large-scale $\textit{ab initio}$ calculations of the electric field gradient, which constitutes the electronic contribution to the electric quadrupole hyperfine constant $B$, were performed for the $5s^25p6s$ $^{1,3}\!P^{\rm o}_1$ excited states of tin, using three independent computational strategies of the variational multiconfiguration Dirac-Hartree-Fock method and a fourth approach based on the configuration interaction Dirac-Fock-Sturm theory. For the $5s^25p6s$ $^{1}\!P^{\rm o}_1$ state, the final value of $B/Q =703(50)$ MHz/b differs by $0.4\%$ from the one recently used by Yordanov ${\it et~al.}$ [Communications Physics ${\bf 3}$, 107 (2020)] to extract the nuclear quadrupole moments, $Q$, for tin isotopes in the range $^{(117-131)}$Sn from collinear laser spectroscopy measurements. Efforts were made to provide a realistic theoretical uncertainty for the final $B/Q$ value of the $5s^25p6s\,^{1}\!P^{\rm o}_1$ state based on statistical principles and on correlation with the magnetic dipole hyperfine constant $A$.

physics.atom-ph↗

arXiv2020

Benchmarking calculations with spectroscopic accuracy of excitation energies and wavelengths in sulfur-like tungsten

Atomic properties of S-like W are evaluated through a state-of-the-art method, namely, the multi-configuration Dirac-Hartree-Fock (MCDHF) method combined with the relativistic configuration interaction (RCI) approach. The level energies, wavelengths, and transition parameters involving the 88 lowest levels of W$^{+58}$ (W LIX) are calculated. We discuss in detail the relative importance of the valence- and core-valence electron correlation effects, the Breit interaction, the higher order retardation correction beyond the Breit interaction through the transverse photon interaction, and the quantum electrodynamical (QED) corrections. The present level energies are highly accurate, with uncertainties close to what can be achieved from spectroscopy. As such, they provide benchmark tests for other theoretical calculations of S-like W and should assist the spectroscopists in their assignment/identification of observed lines in complex spectra.

physics.atom-ph↗

arXiv2020

Energy level structure and transition data of Er$^{2+}$

The main aim of this paper is to present accurate energy levels of the ground [Xe]$4f^{12}$ and first excited [Xe]$4f^{11}5d$ configurations of Er$^{2+}$. The energy level structure of the Er$^{2+}$ ion was computed using the multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction (RCI) methods, as implemented in the GRASP2018 program package. The Breit interaction, self-energy and vacuum polarization corrections were included in the RCI computations. The zero-first-order approach was used in the computations. Energy levels with the identification in $LS$ coupling for all (399) states belonging to the [Xe]$4f^{12}$ and [Xe]$4f^{11}5d$ configurations are presented. Electric dipole (E1) transition data between the levels of these two configurations are computed. The accuracy of the these data are evaluated by studying the behaviour of the transition rates as functions of the gauge parameter as well as by evaluating the cancellation factors. The core electron correlations were studied using different strategies. Root-mean-square deviations obtained in this study for states of the ground and excited configurations from the available experimental or semi-empirical data are 649 cm$^{-1}$, and 747 cm$^{-1}$, respectively.

physics.atom-ph↗

arXiv2020

Natural orbitals in multiconfiguration calculations of hyperfine structure parameters

We are reinvestigating the hyperfine structure of sodium using a fully relativistic multiconfiguration approach. In the fully relativistic approach, the computational strategy somewhat differs from the original nonrelativistic counterpart used in Jönsson et al. (Phys. Rev. A 53 (1996) 4021). Numerical instabilities force us to use a layer-by-layer approach that has some broad unexpected effects. Core correlation is found to be significant and therefore requires to be described in an adequate orbital basis. The natural-orbital basis provides an interesting alternative to the orbital basis from the layer-by-layer approach, allowing us to overcome some deficits of the latter, giving rise to magnetic dipole hyperfine structure constant values in excellent agreement with observations. Effort is made to assess the reliability of the natural-orbital bases and to illustrate their efficiency.

physics.atom-ph↗

arXiv2019

MCDHF and RCI calculations of energy levels, lifetimes, and transition rates in Si III and Si IV

We present extensive multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction calculations including 106 states in doubly ionized silicon (Si III) and 45 states in triply ionized silicon (Si iv), which are important for astrophysical determination of plasma properties in different objects. These calculations represents an important extension and improvement of earlier calculations especially for Si IV. The calculations are in good agreement with available experiments for excitation energies, transition properties, and lifetimes. Important deviations from the NIST-database for a selection of perturbed Rydberg series are discussed in detail.

physics.atom-ph↗