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Gediminas Gaigalas

Publications and source records attributed to Gediminas Gaigalas.

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

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↗
arXiv2026

The MARTINI Platform (I): Se I-X atomic calculation and expansion opacity for early-stage kilonova spectral analysis

Kilonovae represent key sites of r-process nucleosynthesis, making opacity estimation and spectral analysis crucial for constraining their composition. Since light r-process elements shape the early ($\sim$0.5-1.5$\mathrm{d}$) ejecta opacity, a detailed study of the selenium element with a focus on atomic data calculation, expansion opacity estimation and spectral analysis is presented. Se atomic data are calculated from Se I to Se X using the GRASP2018 code. A systematic analysis and evaluation of their precision is performed through detailed comparison with the NIST ASD, and other works available in the literature. These atomic data are then used to estimate expansion opacity at different temperatures (e.g., T=5000 K, 10000 K, 20000 K, 100000 K) and densities (e.g., $ρ= 10^{-13}\,\mathrm{g\,cm^{-3}},\,3\times10^{-12}\,\mathrm{g\,cm^{-3}}$). Spectral analysis has been performed with radiative transfer code POSSIS with a pre-computed opacity grid calculated with new densities and temperatures, ranging from -19.5 to -4.5 $\mathrm{g\,cm^{-3}}$ in log-scale and from 1 000 to 51 000 K, respectively. Two scenarios are considered: one in which the opacity contribution comes from 100\% Se ejecta, and another in which Se contributes only partially to the total opacity ($\sim$ 10\% of the total mass). Se atomic calculations show a good agreement with NIST ASD, with accurate energy levels and transitions determined alongside atomic data for higher ionisation stages not fully covered by NIST. The expansion opacities calculated with these new Se data exhibit differences in comparison to existing literature works. Se spectral features can only be observed in the KN scenario consisting of 100\% Se. When Se accounts for about 10\% of the total KN mass, these features become undetectable. All Se results are now available in the new open-source MARTINI platform dedicated to element nucleosynthesis.

astro-ph.HE↗
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

Theoretical study of Th III energy levels and transitions for applications to kilonova spectra

The neutron star merger is a promising site of heavy element production. By producing heavy elements, the neutron star merger gives rise to a thermal transient called a kilonova. Studying kilonova spectra enables us to quantify the heavy element production. Among the heaviest elements, doubly ionized Thorium (Th, Z=90) is one of the important candidates for producing detectable absorption features in kilonova spectra. This paper investigates the atomic properties of Th III to provide energy level and transition data. The multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction methods, which are implemented in the general-purpose relativistic atomic structure package GRASP2018, are used to compute energy levels of the $\mathrm{5f6d}$, $\mathrm{6d^2}$, $\mathrm{7s^2}$, $5\mathrm{f^2}$, $\mathrm{6d7s}$, $\mathrm{5f7p}$ and $\mathrm{5f7s}$ configurations and electric dipole transitions between states of these configurations. The accuracy of energy levels is evaluated by comparing it with experimental data and with various theoretical methods. Our calculated energy levels are consistent with the experimental results with a root mean square (RMS) deviation of 436 cm$^{-1}$. The accuracy of transition data is investigated using the quantitative and qualitative evaluation method.By performing radiative transfer simulations for kilonova spectra with our transition data, we show that kilonova including Th with a mass fraction of $(3-10) \times 10^{-5}$ can produce Th III absorption features around 18,000 A.

astro-ph.HE↗
arXiv2025

Systematic opacity calculations for kilonovae -- II. Improved atomic data for singly ionized lanthanides

Lanthanides play most important roles in the opacities for kilonova, ultraviolet-optical-infrared emission from neutron star mergers. Although several efforts have been made to construct atomic data, the accuracy in the opacity is not fully assessed and understood. In this paper, we perform atomic calculations for singly ionized lanthanides with improved strategies, aiming at understanding the physics of the lanthanide opacities in kilonova ejecta and necessary accuracy in atomic data. Our results show systematically lower energy level distributions as compared with our previous study (Paper I). As a result, the opacities evaluated with our new results are higher by a factor of up to 3 - 10, depending on the element and wavelength range. For a lanthanide-rich element mixture, our results give a higher opacity than that in Paper I by a factor of about 1.5. We also present opacities by using the results of ab-initio atomic calculations by using Grasp2K code. In general, our new opacities show good agreements with those with ab-initio calculations. We identify that structure of the lanthanide opacities are controlled by transition arrays among several configurations, for which derivation of accurate energy level distribution is important to obtain reliable opacities.

astro-ph.HE↗
arXiv2025

Probing new bosons and nuclear structure with ytterbium isotope shifts

In this Letter, we present mass-ratio measurements on highly charged Yb$^{42+}$ ions with a precision of $4\times 10^{-12}$ and isotope-shift measurements on Yb$^{+}$ on the $^{2}$S$_{1/2}$ $\to$ $^{2}$D$_{5/2}$ and $^{2}$S$_{1/2}$ $\to$ $^{2}$F$_{7/2}$ transitions with a precision of $4\times 10^{-9}$ for the isotopes $^{168,170,172,174,176}$Yb. We present a new method that allows us to extract higher-order changes in the nuclear charge distribution along the Yb isotope chain, benchmarking ab-initio nuclear structure calculations. Additionally, we perform a King plot analysis to set bounds on a fifth force in the keV$/c^2$ to MeV$/c^2$ range coupling to electrons and neutrons.

physics.atom-ph↗
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↗
arXiv2023

Atomic mass determination of uranium-238

The atomic mass of uranium-238 has been determined to be $238.050\,787\,618(15)\,\text{u}$, improving the literature uncertainty by two orders of magnitude. It is obtained from a measurement of the mass ratio of $^{238}$U$^{47+}$ and $^{132}$Xe$^{26+}$ ions with an uncertainty of $3.5\times 10^{-12}$. The measurement was carried out with the Penning-trap mass spectrometer \textsc{Pentatrap} and was accompanied by a calculation of the binding energies $E_{\text{U}}$ and $E_{\text{Xe}}$ of the 47 and 26 missing electrons of the two highly charged ions, respectively. These binding energies were determined using an \textit{ab initio} multiconfiguration Dirac-Hartree-Fock (MCDHF) method to be $E_{\text{U}} = 39\,927(10)\,\text{eV}$ and $E_{\text{Xe}} = 8\,971.2(21)\,\text{eV}$. The new mass value will serve as a reference for high-precision mass measurements in the heavy mass region of the nuclear chart up to transuranium nuclides.

physics.atom-ph↗
arXiv2023

Tellurium emission line in kilonova AT 2017gfo

The late-time spectra of the kilonova AT 2017gfo associated with GW170817 exhibit a strong emission line feature at $2.1\,{\rm μm}$. The line structure develops with time and there is no apparent blue-shifted absorption feature in the spectra, suggesting that this emission line feature is produced by electron collision excitation. We attribute the emission line to a fine structure line of Tellurium (Te) III, which is one of the most abundant elements in the second r-process peak. By using a synthetic spectral modeling including fine structure emission lines with the solar r-process abundance pattern beyond the first r-process peak, i.e., atomic mass numbers $A\gtrsim 88$, we demonstrate that [Te III] $2.10\,\rm μm$ is indeed expected to be the strongest emission line in the near infrared region. We estimate that the required mass of Te III is $\sim 10^{-3}M_{\odot}$, corresponding to the merger ejecta of $0.05M_{\odot}$, which is in agreement with the mass estimated from the kilonova light curve.

astro-ph.HE↗
arXiv2023

Diversity of early kilonova with the realistic opacities of highly ionized heavy elements

We investigate the early (t < 1 day) kilonova from the neutron star merger by deriving atomic opacities for all the elements from La to Ra (Z = 57 - 88) ionized to the states V - XI. The opacities at high temperatures for the elements with open f-shells (e.g., lanthanides) are exceptionally high, reaching kappa_{exp} ~ 10^4 cm2/g at lambda < 1000 A at T ~ 70,000 K, whereas, the opacities at the same temperature and wavelengths for the elements with the open d-, p-, and s-shells reach kappa_{exp} ~ 1 cm2/g, 0.1 cm2/g, and 0.01 cm2/g, respectively. Using the new opacity dataset, we derive the early kilonovae for various compositions and density structures expected for neutron star merger ejecta. The bolometric luminosity for the lanthanide-rich ejecta shows distinct signatures and is fainter than that for the lanthanide-free ejecta. The early luminosity is suppressed by the presence of a thin outer layer, agreeing with the results of Kasen et al. (2017) and Banerjee et al. (2020). The early brightness in Swift UVOT filters and in the optical g-, r-, i-, z-filters for a source at 100 Mpc are ~ 22 - 20 mag and ~ 21 - 19 mag, respectively, at t ~ 0.1 days. Such kilonovae are ideal targets for the upcoming UV satellites, such as ULTRASAT, UVEX, and DORADO, and the upcoming surveys, e.g., Vera Rubin Observatory. We suggest the gray opacities to reproduce the bolometric light curves with and without lanthanides are ~ 1 - 20 cm2/g and ~ 0.8 - 1 cm2/g.

astro-ph.HE↗
arXiv2022

Opacity of the highly ionized lanthanides and the effect on the early kilonova

We investigate the effect of the presence of lanthanides (Z = 57- 71) on the kilonova at t~hours after the neutron star merger for the first time. For this purpose, we calculate the atomic structures and the opacities for selected lanthanides: Nd (Z = 60), Sm (Z = 62), and Eu (Z = 63). We consider the ionization degree up to tenth (XI), applicable for the ejecta at t ~ a few hours after the merger, when the temperature is T ~ 10^5 K. We find that the opacities for the highly ionized lanthanides are exceptionally high, reaching k_exp~1000 cm^2/g for Eu, due to the highly dense energy levels. Using the new opacity, we perform radiative transfer simulations to show that the early light curves become fainter by a (maximum) factor of four, in comparison to lanthanide-free ejecta at t~0.1 day. However, the period at which the light curves are affected is relatively brief due to the rapid time evolution of the opacity in the outermost layer of the ejecta. We predict that for a source at a distance of ~100 Mpc, UV brightness for lanthanide-rich ejecta shows a drop to ~21-22 mag at t~0.1 day and the UV peaks around t~0.2 day with a magnitude of ~19 mag. Future detection of such a kilonova by the existing UV satellite like Swift or the upcoming UV satellite ULTRASAT will provide useful constraints on the abundance in the outer ejecta and the corresponding nucleosynthesis conditions in the neutron star mergers.

astro-ph.HE↗
arXiv2022

Tungsten vs Selenium as a potential source of kilonova nebular emission observed by Spitzer

Infrared emission lines arising from transitions between fine structure levels of heavy elements are expected to produce kilonova nebular emission. For the kilonova in GW170817, strong emission at 4.5 ${\rm μm}$ at late times was detected by the Spitzer Space Telescope but no source was detected at 3.6 ${\rm μm}$. This peculiar spectrum indicates that there exist strong line emitters around 4.5 ${\rm μm}$ and the absence of strong lines around 3.6 ${\rm μm}$. To model the spectrum we prepare a line list based on the selection rules in LS coupling from the experimentally calibrated energy levels in the NIST database. This method enables to generate the synthetic spectra with accurate line wavelengths. We find that the spectrum is sensitive to the abundance pattern whether or not the first r-process peak elements are included. In both cases, the synthetic spectra can match the observed data, leading to two possible interpretations. If the first peak elements are abundant a Se III line dominates the flux. If otherwise, W III with Os III, Rh III, and Ce IV can be the main sources. Observing nebular spectra for the future kilonovae in a wider wavelength range can provide more conclusive elemental identification.

astro-ph.HE↗
arXiv2021

Nebular Emission from Lanthanide-rich Ejecta of Neutron Star Merger

The nebular phase of lanthanide-rich ejecta of a neutron star merger (NSM) is studied by using a one-zone model, in which the atomic properties are represented by a single species, neodymium (Nd). Under the assumption that beta-decay of r-process nuclei is the heat and ionization source, we solve the ionization and thermal balance of the ejecta under non-local thermodynamic equilibrium. The atomic data including energy levels, radiative transition rates, collision strengths, and recombination rate coefficients, are obtained by using atomic structure codes, GRASP2K and HULLAC. We find that both permitted and forbidden lines roughly equally contribute to the cooling rate of Nd II and Nd III at the nebular temperatures. We show that the kinetic temperature and ionization degree increase with time in the early stage of the nebular phase while these quantities become approximately independent of time after the thermalization break of the heating rate because the processes relevant to the ionization and thermalization balance are attributed to two-body collision between electrons and ions at later times. As a result, in spite of the rapid decline of the luminosity, the shape of the emergent spectrum does not change significantly with time after the break. We show that the emission-line nebular spectrum of the pure Nd ejecta consists of a broad structure from $0.5\,μm$ to $20\,μm$ with two distinct peaks around $1\,μm$ and $10\,μm$.

astro-ph.HE↗
arXiv2020

Simulations of early kilonova emission from neutron star mergers

We present radiative transfer simulations for blue kilonovae hours after neutron star (NS) mergers by performing detailed opacity calculations for the first time. We calculate atomic structures and opacities of highly ionized elements (up to the tenth ionization) with atomic number Z = 20 - 56. We find that the bound-bound transitions of heavy elements are the dominant source of the opacities in the early phase (t < 1 day after the merger), and that the ions with a half-closed electron shell provide the highest contributions. The Planck mean opacity for lanthanide-free ejecta (with electron fraction of Ye = 0.30 - 0.40) can only reach around kappa ~ 0.5 - 1 cm^2 g^-1 at t = 0.1 day, whereas that increases up to kappa ~ 5 - 10 cm^2 g^-1 at t = 1 day. The spherical ejecta model with an ejecta mass of Mej = 0.05Msun gives the bolometric luminosity of ~ 2 x 10^42 erg s^-1 at t ~ 0.1 day. We confirm that the existing bolometric and multi-color data of GW170817 can be naturally explained by the purely radioactive model. The expected early UV signals reach 20.5 mag at t ~ 4.3 hours for sources even at 200 Mpc, which is detectable by the facilities such as Swift and the Ultraviolet Transient Astronomy Satellite (ULTRASAT). The early-phase luminosity is sensitive to the structure of the outer ejecta, as also pointed out by Kasen et al. (2017). Therefore, the early UV observations give strong constraints on the structure of the outer ejecta as well as the presence of a heating source besides r-process nuclei.

astro-ph.HE↗
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

Systematic Opacity Calculations for Kilonovae

Coalescence of neutron stars gives rise to kilonova, thermal emission powered by radioactive decays of freshly synthesized r-process nuclei. Although observational properties are largely affected by bound-bound opacities of r-process elements, available atomic data have been limited. In this paper, we study element-to-element variation of the opacities in the ejecta of neutron star mergers by performing systematic atomic structure calculations of r-process elements for the first time. We show that the distributions of energy levels tend to be higher as electron occupation increases for each electron shell due to the larger energy spacing caused by larger effects of spin-orbit and electron-electron interactions. As a result, elements with a fewer number of electrons in the outermost shells tend to give larger contributions to the bound-bound opacities. This implies that Fe is not representative for the opacities of light r-process elements. The average opacities for the mixture of r-process elements are found to be kappa ~ 20-30 cm^2 g^{-1} for the electron fraction of Ye < 0.20, kappa ~ 3-5 cm^2 g^{-1} for Ye = 0.25-0.35, and kappa ~ 1 cm^2 g^{-1} for Ye = 0.40 at T = 5,000-10,000 K, and they steeply decrease at lower temperature. We show that, even with the same abundance or Ye, the opacity in the ejecta changes with time by one order of magnitude from 1 to 10 days after the merger. Our radiative transfer simulations with the new opacity data confirm that ejecta with a high electron fraction (Ye >~ 0.25, with no lanthanide) are needed to explain the early, blue emission in GW170817/AT2017gfo while lanthanide-rich ejecta (with a mass fraction of lanthanides ~ 5 x 10^{-3}) reproduce the long-lasting near-infrared emission.

astro-ph.HE↗