arXiv subjects

G. Gaigalas

Publications and source records attributed to G. Gaigalas.

At least 19 recordsLinked to original sources

arXiv2024

Theoretical investigation of energy levels and transitions for Ce III with applications to kilonova spectra

Doubly ionized cerium (Ce$^{2+}$) is one of the most important ions to understand the kilonova spectra. In particular, near-infrared (NIR) transitions of Ce III between the ground (5p$^6$ 4f$^2$) and first excited (5p$^6$ 4f 5d) configurations are responsible for the absorption features around 14,500 A. However, there is no dedicated theoretical studies to provide accurate transition probabilities for these transitions. We present energy levels of the ground and first excited configurations and transition data between them for Ce III. Calculations are performed using the GRASP2018 package, which is based on the multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction methods. Compared with the energy levels in the NIST database, our calculations reach the accuracy with the root-mean-square (rms) of 2732 cm$^{-1}$ or 1404 cm$^{-1}$ (excluding one highest level) for ground configuration, and rms of 618 cm$^{-1}$ for the first excited configuration. We extensively study the line strengths and find that the Babushkin gauge provide the more accurate values. By using the calculated gf values, we show that the NIR spectral features of kilonova can be explained by the Ce III lines.

astro-ph.HE↗

arXiv2020

Large-scale multiconfiguration Dirac-Hartree-Fock calculations for astrophysics: n=4 levels in P-like ions from Mn~XI to Ni~XIV

Using the multiconfiguration Dirac-Hartree-Fock and the relativistic configuration interaction methods, a consistent set of transition energies and radiative transition data for the lowest 546 (623, 701, 745) states of the $3p^4 3d$, $3s 3p^2 3d^2$, $3s 3p^3 4p$, $3s 3p^4$, $3s^2 3d^3$, $3s^2 3p^2 3d$, $3s^2 3p^2 4d$, $3s^2 3p^2 4s$, $3p^3 3d^2$, $3p^5$, $3s 3p 3d^3$, $3s 3p^3 3d$, $3s 3p^3 4s$, $3s^2 3p 3d^2$, %$3s^2 3p^2 4f$, $3s^2 3p^2 4p$, $3s^2 3p^3$ configurations in Mn~XI (Fe~XII, Co~XIII, Ni~XIV) is provided. The comparison between calculated excitation energies for the $n=4$ states and available experimental values for Fe XII indicate that the calculations are highly accurate, with uncertainties of only a few hundred cm$^{-1}$. Lines from these states are prominent in the soft X-rays. With the present calculations, several recent new identifications are confirmed. Other identifications involving $3p^2 4d$ levels in Fe~XII that were found questionable are discussed and a few new assignments are recommended. As some $n=4$ states of the other ions also show large discrepancies between experimental and calculated energies, we reassess their identification. The present study provides highly accurate atomic data for the $n=4$ states of P-like ions of astrophysical interest, for which experimental data are scarce.

physics.atom-ph↗

arXiv2018

Energy Levels, Lifetimes and Transition rates for P-like ions from Cr X to Zn XVI from large-scale Relativistic Multiconfiguration Calculations

The fully relativistic multiconfiguration Dirac--Hartree--Fock method is used to compute excitation energies and lifetimes for the 143 lowest states of the $3s^23p^3$, $3s3p^4$, $3s^23p^23d$, $3s3p^33d$, $3p^5$, $3s^23p3d^2$ configurations in P-like ions from Cr X to Zn XVI. Multipole (E1, M1, E2, M2) transition rates, line strengths, oscillator strengths, and branching fractions among these states are also given. Valence-valence and core-valence electron correlation effects are systematically accounted for using large basis function expansions. Computed excitation energies are compared with the NIST ASD and CHIANTI compiled values and previous calculations. The mean average absolute difference, removing obvious outliers, between computed and observed energies for the 41 lowest identified levels in Fe XII is only 0.057 \%, implying that the computed energies are accurate enough to aid identification of new emission lines from the sun and other astrophysical sources. The amount of energy and transition data of high accuracy is significantly increased for several P-like ions of astrophysics interest, where experimental data are still very scarce.

physics.atom-ph↗

arXiv2017

Extended Calculations of Spectroscopic Data: Energy Levels, Lifetimes and Transition rates for O-like ions from Cr XVII to Zn XXIII

Employing two state-of-the-art methods, multiconfiguration Dirac--Hartree--Fock and second-order many-body perturbation theory, the excitation energies and lifetimes for the lowest 200 states of the $2s^2 2p^4$, $2s 2p^5$, $2p^6$, $2s^2 2p^3 3s$, $2s^2 2p^3 3p$, $2s^2 2p^3 3d$, $2s 2p^4 3s$, $2s 2p^4 3p$, and $2s 2p^4 3d$ configurations, and multipole (electric dipole (E1), magnetic dipole (M1), and electric quadrupole (E2)) transition rates, line strengths, and oscillator strengths among these states are calculated for each O-like ion from Cr XVII to Zn XXIII. Our two data sets are compared with the NIST and CHIANTI compiled values, and previous calculations. The data are accurate enough for identification and deblending of new emission lines from the sun and other astrophysical sources. The amount of data of high accuracy is significantly increased for the $n = 3$ states of several O-like ions of astrophysics interest, where experimental data are very scarce.

physics.atom-ph↗

arXiv2015

Theoretical investigation of spectroscopic properties of $W^{25+}$

Energy levels and emission spectra of $W^{25+}$ ion have been studied by performing the large-scale relativistic configuration interaction calculations. Configuration interaction strength is used to determine the configurations exhibiting the largest influence on the $4f^{3}$, $4d^{9}4f^{4}$, $4f^{2}5s$, $4f^{2}5p$, $4f^{2}5d$, $4f^{2}5f$, $4f^{2}5g$, and $4f^{2}6g$ configuration energies. It is shown that correlation effects are crucial for the $4f^{2}5s \rightarrow 4f^{3}$ transition which in single-configuration approach occurs due to the weak electric octupole transitions. As well, the correlation effects affect the $4f^{2}5d \rightarrow 4f^{3}$ transitions by increasing transition probabilities by an order. Corona model has been used to estimate the contribution of various transitions to the emission in a low-density electron beam ion trap (EBIT) plasma. Modeling in 10--30 nm wavelength range produces lines which do not form emission bands and can be observed in EBIT plasma.

physics.atom-ph↗

arXiv2015

Cascade emission in electron beam ion trap plasma of W$^{25+}$ ion

Spectra of the W$^{25+}$ ion are studied using the collisional-radiative model (CRM) with an ensuing cascade emission. It is determined that the cascade emission boosts intensities only of a few lines in the $10 - 3$ nm range. The cascade emission is responsible for the disappearance of structure of lines at about 6 nm in the electron beam ion trap plasma. Emission band at 4.5 to 5.3 nm is also affected by the cascade emission. The strongest lines in the CRM spectrum correspond to $4d^{9} 4f^{4} \rightarrow 4f^{3}$ transitions, while $4f^{2} 5d \rightarrow 4f^{3}$ transitions arise after the cascade emission is taken into account.

physics.atom-ph↗

arXiv2015

Theoretical investigation of spectroscopic properties of W$^{26+}$ in EBIT plasma

Energy levels, radiative transition wavelengths and probabilities have been studied for the W$^{26+}$ ion using multiconfiguration Dirac-Fock and Dirac-Fock-Slater methods. Corona and collisional-radiative models have been applied to determine lines and corresponding configurations in a low-density electron beam ion trap (EBIT) plasma. Correlation effects for the $4f^{2}$, $4d^{9}4f^{3}$, $4f5l$ ($l=0,...,4$), $4fng$ ($n=5, 6, 7$) configurations have been estimated by presenting configuration interaction strengths. It was determined that correlation effects are important for the $4f5s \rightarrow 4f^{2}$ transitions corresponding to weak electric octupole transitions in a single-configuration approach. Correlation effects influence the $4f5d \rightarrow 4f^{2}$ transitions by increasing transition probabilities by an order of magnitude. Identification of some lines observed in fusion plasma has been proposed. Spectra modeling shows strong increase of lines originating from the $4f5s \rightarrow 4f^{2}$ transitions. Other transitions from the $10-30$ nm region can be of interest for the EBIT plasma.

physics.atom-ph↗

arXiv2015

Contribution of high-nl shells to electron-impact ionization processes

The contribution to electron-impact ionization cross sections from excitations to high-nl shells and a consequent autoionization is investigated. We perform relativistic subconfiguration-average and detailed level-to-level calculations for this process. Ionization cross sections for the W27+ ion are presented to illustrate the large influence of the high shells (n >= 9) and orbitals (l >= 4) in the excitation-autoionization process. The obtained results show that the excitations to the high shells (n >= 9) increase cross sections of the indirect ionization process by a factor of 2 compared to the excitations to the lower shells (n <= 8). The excitations to the shells with orbital quantum number l = 4 give the largest contribution comparedwith the other orbital quantum numbers l. Radiative damping reduces the cross sections of the indirect process approximately twofold in the case of the level-to-level calculations. Determined data show that the excitation-autoionization process contributes approximately 40% to the total ionization cross sections.

physics.atom-ph↗

arXiv2014

Hyperfine structures and Landé $g_J$-factors for $n=2$ states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations

Energy levels, hyperfine interaction constants, and Landé $g_J$-factors are reported for n=2 states in beryllium-, boron-, carbon-, and nitrogen-like ions from relativistic configuration interaction calculations. Valence, core-valence, and core-core correlation effects are taken into account through single and double-excitations from multireference expansions to increasing sets of active orbitals. A systematic comparison of the calculated hyperfine interaction constants is made with values from the available literature.

physics.atom-ph↗

arXiv2014

Isotope Shifts in Beryllium-, Boron-, Carbon-, and Nitrogen-like Ions from Relativistic Configuration Interaction Calculations

Energy levels, normal and specific mass shift parameters as well as electronic densities at the nucleus are reported for numerous states along the beryllium, boron, carbon, and nitrogen isoelectronic sequences. Combined with nuclear data, these electronic parameters can be used to determine values of level and transition isotope shifts. The calculation of the electronic parameters is done using first-order perturbation theory with relativistic configuration interaction wave functions that account for valence, core-valence and core-core correlation effects as zero-order functions. Results are compared with experimental and other theoretical values, when available.

physics.atom-ph↗

arXiv2013

A Partitioned Correlation Function Interaction approach for describing electron correlation in atoms

Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the electron correlation effects. The large OB leads to massive configuration state function (CSF) expansions that are difficult to handle. We show that it is possible to relax the orthonormality restriction on the OB and break down the originally large calculations to a set of smaller ones that can be run in parallel. Each calculation determines a partitioned correlation function (PCF) that accounts for a specific correlation effect. The PCFs are built on optimally localized orbital sets and are added to a zero-order multireference (MR) function to form a total wave function. The mixing coefficients of the PCFs are fixed from a small generalized eigenvalue problem. The required matrices are computed using a biorthonormal transformation technique. The new method, called partitioned correlation function interaction (PCFI), converges rapidly and gives total energies that are lower than the ordinary ones (MCHF and CI). Considering Li I, we show that by dedicating a PCF to the single excitations from the core highly improves the convergence patterns of the hyperfine parameters. Collecting the optimized PCFs to correct the MR function, the variational degrees of freedom in the relative mixing coefficients of the CSFs building the PCFs are inhibited. These constraints lead to small off-sets in computed properties other than total energy, with respect to the correct values. By (partially) deconstraining the mixing coefficients one converges to the correct limits and keeps the important advantage in the convergence rates. Reducing ultimately each PCF to a single CSF with its own OB leads to a non-orthogonal CI approach. Various perspectives of the new method are given.

physics.atom-ph↗

arXiv2011

Tensorial form and matrix elements of the relativistic nuclear recoil operator

Within the lowest-order relativistic approximation ($\sim v^2/c^2$) and to first order in $m_e/M$, the tensorial form of the relativistic corrections of the nuclear recoil Hamiltonian is derived, opening interesting perspectives for calculating isotope shifts in the multiconfiguration Dirac-Hartree-Fock framework. Their calculation is illustrated for selected Li-, B- and C-like ions. The present work underlines the fact that the relativistic corrections to the nuclear recoil are definitively necessary for getting reliable isotope shift values.

physics.atom-ph↗

arXiv2009

Exploring Biorthonormal Transformations of Pair-Correlation Functions in Atomic Structure Variational Calculations

Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both the valence and core-valence correlation effects. This in turn leads to huge numbers of CSFs, many of which are unimportant. To avoid the problems inherent to the use of a single common orthonormal orbital basis for all correlation effects in the MCHF method, we propose to optimize independent MCHF pair-correlation functions (PCFs), bringing their own orthonormal one-electron basis. Each PCF is generated by allowing single- and double- excitations from a multireference (MR) function. This computational scheme has the advantage of using targeted and optimally localized orbital sets for each PCF. These pair-correlation functions are coupled together and with each component of the MR space through a low dimension generalized eigenvalue problem. Nonorthogonal orbital sets being involved, the interaction and overlap matrices are built using biorthonormal transformation of the coupled basis sets followed by a counter-transformation of the PCF expansions. Applied to the ground state of beryllium, the new method gives total energies that are lower than the ones from traditional CAS-MCHF calculations using large orbital active sets. It is fair to say that we now have the possibility to account for, in a balanced way, correlation deep down in the atomic core in variational calculations.

physics.atom-ph↗

arXiv2009

Multiconfiguration electron density function for the ATSP2K-package

A new ATSP2K module is presented for evaluating the electron density function of any multiconfiguration Hartree-Fock or configuration interaction wave function in the non relativistic or relativistic Breit-Pauli approximation. It is first stressed that the density function is not a priori spherically symmetric in the general open shell case. Ways of building it as a spherical symmetric function are discussed, from which the radial electron density function emerges. This function is written in second quantized coupled tensorial form for exploring the atomic spherical symmetry. The calculation of its expectation value is performed using the angular momentum theory in orbital, spin, and quasispin spaces, adopting a generalized graphical technique. The natural orbitals are evaluated from the diagonalization of the density matrix.

physics.atom-ph↗

arXiv2004

Studies of Lanthanides 6s Ionization Energy

This work is aimed at the multi-configuration Hartree-Fock calculations of the 6s ionization energies of lanthanides with configurations [Xe]4f^{N}6s^{2}. Authors have used the ATSP MCHF version in which there are new codes for calculation of spin-angular parts of matrix elements of the operators of intraatomic interactions written on the basis of the methodology Gaigalas, Rudzikas and Froese Fischer, based on the second quantization in coupled tensorial form, the angular momentum theory in 3 spaces (orbital, spin and quasispin), graphical technique of spin-angular integrations and reduced coefficients (subcoefficients) of fractional parentage. This methodology allows us to study the configurations with open f-shells without any restrictions, thus providing the possibility to investigate heavy atoms and ions as well as to obtain reasonably accurate values of spectroscopic data for such complex many-electron systems.

physics.atom-ph↗

arXiv2004

Spectroscopic LSJ notation for atomic levels obtained from relativistic calculations

Today, relativistic calculations are known to provide a very successful means in the study of open-shell atoms and ions. But although accurate atomic data are obtained from these computations, they are traditionally carried out in jj-coupling and, hence, do often not allow for a simple LSJ classification of the atomic levels as needed by experiment. In fact, this lack of providing a proper spectroscopic notation from relativistic structure calculations has recently hampered not only the spectroscopy of medium and heavy elements, but also the interpretation and analysis of inner-shell processes, for which the occurrence of additional vacancies usually leads to a very detailed fine structure. Therefore, in order to facilitate the classification of atomic levels from such computations, here we present a program (within the Ratip environment) which help transform the atomic wave functions from jj-coupled multiconfiguration Dirac-Fock computations into a LS-coupled representation. Beside of a proper LSJ assignment to the atomic levels, the program also supports the full transformation of the wave functions if required for (nonrelativistic) computations.

physics.atom-ph↗

arXiv2004

Extension of the HF program to partially filled f-subshells

A new version of a Hartree-Fock program is presented that includes extensions for partially filled f-subshells. The program allows the calculation of term dependent Hartree-Fock orbitals and energies in LS coupling for configurations with no more than two open subshells, including f-subshells.

physics.atom-ph↗

arXiv2004

Pure spin-angular momentum coefficients for non-scalar one-particle operators in jj-coupling

A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version of the Anco program now provides these coefficients for both, scalar as well as non-scalar one-particle operators as they arise frequently in the study of transition probabilities, photoionization and electron capture processes, the alignment transfer through excited atomic states, collision strengths, and in many other investigations. The program is based on a recently developed formalism [G.Gaigalas, Z.Rudzikas, and C.F.Fischer, J. Phys. B 30 (1997) 3747], which combines techniques from second quantization in coupled tensorial form, the theory of quasispin, and the use of reduced coefficients of fractional parentage, in order to derive the spin-angular coefficients for complex atomic shell structures more efficiently. By making this approach now available also for non-scalar interactions, therefore, studies on a whole field of new properties and processes are likely to become possible even for atoms and ions with a complex structure.

physics.atom-ph↗