| 451. |
- Li, W., et al.
(författare)
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Extended theoretical transition data in C I-IV
- 2021
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Ingår i: Monthly Notices of the Royal Astronomical Society. - : Oxford University Press (OUP). - 1365-2966 .- 0035-8711. ; 502:3, s. 3780-3799
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Tidskriftsartikel (refereegranskat)abstract
- Accurate atomic data are essential for opacity calculations and for abundance analyses of the Sun and other stars. The aim of this work is to provide accurate and extensive results of energy levels and transition data for C i–iv. The Multiconfiguration Dirac–Hartree–Fock and relativistic configuration interaction methods were used in this work. To improve the quality of the wavefunctions and reduce the relative differences between length and velocity forms for transition data involving high Rydberg states, alternative computational strategies were employed by imposing restrictions on the electron substitutions when constructing the orbital basis for each atom and ion. Transition data, for example, weighted oscillator strengths and transition probabilities, are given for radiative electric dipole (E1) transitions involving levels up to 1s22s22p6s for C i, up to 1s22s27f for C ii, up to 1s22s7f for C iii, and up to 1s28g for C iv. Using the difference between the transition rates in length and velocity gauges as an internal validation, the average uncertainties of all presented E1 transitions are estimated to be 8.05 per cent, 7.20 per cent, 1.77 per cent, and 0.28 per cent, respectively, for C i–iv. Extensive comparisons with available experimental and theoretical results are performed and good agreement is observed for most of the transitions. In addition, the C i data were employed in a re-analysis of the solar carbon abundance. The new transition data give a line-by-line dispersion similar to the one obtained when using transition data that are typically used in stellar spectroscopic applications today.
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| 452. |
- Li, Wenxian, 1989-, et al.
(författare)
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HFSZEEMAN95 : A program for computing weak and intermediate magnetic-field- and hyperfine-induced transition rates
- 2020
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Ingår i: Computer Physics Communications. - : Elsevier BV. - 0010-4655 .- 1879-2944. ; 253
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Tidskriftsartikel (refereegranskat)abstract
- Hfszeeman95 is an updated and extended Fortran 95 version of the Hfszeeman program (Andersson and Jönsson, 2008). Given relativistic atomic state functions generated by the Grasp2018 package (Fischer et al., 2019), Hfszeeman95 together with the accompanying Matlab/GNU Octave program Mithit allows for: (1) the computation and plotting of Zeeman energy splittings of magnetic fine- and hyperfine structure substates as functions of the strength of an external magnetic field, (2) the computation of transition rates between different magnetic fine- and hyperfine structure substates in the presence of an external magnetic field and rates of hyperfine-induced transitions in the field free limit, (3) the synthesization of spectral profiles for transitions obtained from (2). With the new features, Hfszeeman95 and the accompanying Matlab/GNU Octave program Mithit are useful for the analysis of observational spectra and to resolve the complex features due to the splitting of the fine and hyperfine levels.
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| 453. |
- Li, Wenxian, et al.
(författare)
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Magnetic-field- and hyperfine-induced 3 P0- 1 S0 transitions in Be- and Ne-like ions
- 2017
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Ingår i: Physical Review A: covering atomic, molecular, and optical physics and quantum information. - : American Physical Society. - 2469-9926 .- 2469-9934. ; 96:5
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Tidskriftsartikel (refereegranskat)abstract
- In this work, we investigate the magnetic-field- and hyperfine-induced 3 P0 → 1 S0 transitions in Be- and Ne-like ions along the respective isoelectronic sequence by using the multiconfiguration Dirac-Hartree-Fock method. The transition probabilities are in this case dependent on the magnetic hyperfine quantum number MF of the upper state. We show that it is important to include perturbers with F = ±1. The calculated transition rates are compared to experimental results, when available. The discrepancies between the resulting magnetic-fieldand hyperfine-induced transition rates and the experimental values in Be-like ions are discussed as well as the observability of the hyperfine-induced transitions in Ne-like ions.
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| 454. |
- Li, Wenxian, et al.
(författare)
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Multiconfiguration Dirac-Hartree-Fock calculations of Lande g-factors for ions of astrophysical interest : B II, C I-IV, Al I-II, Si I-IV, P II, S II, Cl III, Ar IV, Ca I, Ti II, Zr III, and Sn II
- 2020
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Ingår i: Astronomy and Astrophysics. - : EDP Sciences. - 0004-6361 .- 1432-0746. ; 639
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Tidskriftsartikel (refereegranskat)abstract
- Aims. The Lande g-factor is an important parameter in astrophysical spectropolarimetry, used to characterize the response of a line to a given value of the magnetic field. The purpose of this paper is to present accurate Lande g-factors for states in B II, C I-IV, Al I-II, Si I-IV, P II, S II, Cl III, Ar IV, Ca I, Ti II, Zr III, and Sn II.Methods. The multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction methods, which are implemented in the general-purpose relativistic atomic structure package GRASP2K, are employed in the present work to compute the Lande g-factors for states in B II, C I-IV, Al I-II, Si I-IV, P II, S II, Cl III, Ar IV, Ca I, Ti II, Zr III, and Sn II. The accuracy of the wave functions for the states, and thus the accuracy of the resulting Lande g-factors, is evaluated by comparing the computed excitation energies and energy separations with the National Institute of Standards and Technology (NIST) recommended data.Results. All excitation energies are in very good agreement with the NIST values except for Ti II, which has an average difference of 1.06%. The average uncertainty of the energy separations is well below 1% except for the even states of Al I; odd states of Si I, Ca I, Ti II, Zr III; and even states of Sn II for which the relative differences range between 1% and 2%. Comparisons of the computed Lande g-factors are made with available NIST data and experimental values. Analysing the LS-composition of the wave functions, we quantify the departures from LS-coupling and summarize the states for which there is a difference of more than 10% between the computed Lande g-factor and the Lande g-factor in pure LS-coupling. Finally, we compare the computed Lande g-factors with values from the Kurucz database.
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| 455. |
- Li, Wenxian, 1989-, et al.
(författare)
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Theoretical investigation of oscillator strengths and lifetimes inTi ii
- 2020
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Ingår i: Astronomy and Astrophysics. - : EDP Sciences. - 0004-6361 .- 1432-0746. ; 643, s. 1-14
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Tidskriftsartikel (refereegranskat)abstract
- Aims. Accurate atomic data for Ti II are essential for abundance analyses in astronomical objects. The aim of this work is to provide accurate and extensive results of oscillator strengths and lifetimes for Ti II.Methods. The multiconfiguration Dirac–Hartree–Fock and relativistic configuration interaction (RCI) methods, which are implemented in the general-purpose relativistic atomic structure package GRASP2018, were used in the present work. In the final RCI calculations, the transverse-photon (Breit) interaction, the vacuum polarisation, and the self-energy corrections were included.Results. Energy levels and transition data were calculated for the 99 lowest states in Ti II. Calculated excitation energies are found to be in good agreement with experimental data from the Atomic Spectra Database of the National Institute of Standards and Technology based on the study by Huldt et al. Lifetimes and transition data, for example, line strengths, weighted oscillator strengths, and transition probabilities for radiative electric dipole (E1), magnetic dipole (M1), and electric quadrupole (E2) transitions, are given and extensively compared with the results from previous calculations and measurements, when available. The present theoretical results of the oscillator strengths are, overall, in better agreement with values from the experiments than the other theoretical predictions. The computed lifetimes of the odd states are in excellent agreement with the measured lifetimes. Finally, we suggest a relabelling of the 3d2(12D)4p y2 D3/2o and z2 P3/2o levels.
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| 456. |
- Li, Yanting, et al.
(författare)
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Fine-Tuning of Atomic Energies in Relativistic Multiconfiguration Calculations
- 2023
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Ingår i: Atoms. - : MDPI. - 2218-2004. ; 11:4
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio calculations sometimes do not reproduce the experimentally observed energy separations at a high enough accuracy. Fine-tuning of diagonal elements of the Hamiltonian matrix is a process which seeks to ensure that calculated energy separations of the states that mix are in agreement with experiment. The process gives more accurate measures of the mixing than can be obtained in ab initio calculations. Fine-tuning requires the Hamiltonian matrix to be diagonally dominant, which is generally not the case for calculations based on jj-coupled configuration state functions. We show that this problem can be circumvented by a method that transforms the Hamiltonian in jj-coupling to a Hamiltonian in LSJ-coupling for which fine-tuning applies. The fine-tuned matrix is then transformed back to a Hamiltonian in jj-coupling. The implementation of the method into the General Relativistic Atomic Structure Package is described and test runs to validate the program operations are reported. The new method is applied to the computation of the 2s(21)S(0)-2s2p(1,3)P(1) transitions in C III and to the computation of Rydberg transitions in B I, for which the 2s(2)p(22)S(1/2) perturber enters the 2s(2)ns(2)S(1/2) series. Improved convergence patterns and results are found compared with ab initio calculations.
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| 457. |
- Li, Yanting, et al.
(författare)
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Independently Optimized Orbital Sets in GRASP : The Case of Hyperfine Structure in Li I
- 2023
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Ingår i: Atoms. - : MDPI. - 2218-2004. ; 11:1
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Tidskriftsartikel (refereegranskat)abstract
- In multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations, there is a strong coupling between the localization of the orbital set and the configuration state function (CSF) expansion used to determine it. Furthermore, it is well known that an orbital set resulting from calculations, including CSFs describing core-core correlation and other effects, which aims to lower the weighted energies of a number of targeted states as much as possible, may be inadequate for building CSFs that account for correlation effects that are energetically unimportant but decisive for computed properties, e.g., hyperfine structures or transition rates. This inadequacy can be traced in irregular or oscillating convergence patterns of the computed properties as functions of the increasing orbital set. In order to alleviate the above problems, we propose a procedure in which the orbital set is obtained by merging several separately optimized, and mutually non-orthogonal, orbital sets. This computational strategy preserves the advantages of capturing electron correlation on the total energy through the variational MCDHF method and allows to target efficiently the correlation effects on the considered property. The orbital sets that are merged are successively orthogonalized against each other to retain orthonormality. The merged orbital set is used to build CSFs that efficiently lower the energy and also adequately account for the correlation effects that are important for the property. We apply the procedure to compute the hyperfine structure constants for the 1s(2)2s (2)S1/2 and 1s(2)2p (2Po)(1/2, 3/2) states in Li-7 and show that it leads to considerably improved convergence patterns with respect to the increasing orbital set compared to standard calculations based on a single orbital set, energy optimized in the variational procedure. The perspectives of the new procedure are discussed in a broader context in the summary.
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| 458. |
- Li, Yang, et al.
(författare)
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Multiconfiguration Dirac-Hartree-Fock calculations of energy levels and radiative rates of Fe VII
- 2018
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Ingår i: Monthly notices of the Royal Astronomical Society. - : Oxford University Press. - 0035-8711 .- 1365-2966. ; 479:1, s. 1260-1266
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Tidskriftsartikel (refereegranskat)abstract
- Detailed calculations arc performed for 134 fine-structure levels of the 3p(6)3d(2), 3p(6)3d4s, 3p(5)3d(3) and 3p(6)3d4p configurations in Fe ViT using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods. Important electron correlation effects are systematically accounted for through active space (AS) expansions. Our results compare well with experimental measurements, emphasizing the importance of a careful treatment of electron correlation, and provide some missing data in the NIST atomic database. The data obtained are expected to be useful in astrophysical applications, particularly for the research of the solar coronal plasma.
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| 459. |
- Li, Yanting, et al.
(författare)
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Performance Tests and Improvements on the rmcdhf and rci Programs of GRASP
- 2023
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Ingår i: Atoms. - : MDPI. - 2218-2004. ; 11:1
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Tidskriftsartikel (refereegranskat)abstract
- The latest published version of GRASP (General-purpose Relativistic Atomic Structure Package), i.e., GRASP2018, retains a few suboptimal subroutines/algorithms, which reflect the limited memory and file storage of computers available in the 1980s. Here we show how the efficiency of the relativistic self-consistent-field (SCF) procedure of the multiconfiguration-Dirac-Hartree-Fock (MCDHF) method and the relativistic configuration-interaction (RCI) calculations can be improved significantly. Compared with the original GRASP codes, the present modified version reduces the CPU times by factors of a few tens or more. The MPI performances for all the original and modified codes are carefully analyzed. Except for diagonalization, all computational processes show good MPI scaling.
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| 460. |
- Li, Yan Ting, et al.
(författare)
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Reducing the computational load : atomic multiconfiguration calculations based on configuration state function generators
- 2023
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Ingår i: Computer Physics Communications. - : Elsevier. - 0010-4655 .- 1879-2944. ; 283, s. 108562-108562
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Tidskriftsartikel (refereegranskat)abstract
- In configuration interaction (CI) calculations the atomic wave functions are given as expansions over configuration state functions (CSFs) built on relativistic one-electron orbitals. The expansion coefficients of the configuration state functions are obtained by constructing and diagonalizing the Hamiltonian matrix. Here we show how a regrouping of the configuration state functions and the introduction of configuration state function generators (CSFGs) allow for a substantial reduction of the computational load in relativistic CI calculations. The computational methodology based on configuration state function generators, recently implemented in the General Relativistic Atomic Structure package (Grasp2018, Froese Fischer et al. (2019) [16]), is applied to a number of atomic systems and correlation models with increasing sets of one-electron orbitals. We demonstrate a reduction of the CPU time with factors between 10 and 14 for the largest CI calculations. The inclusion of the Breit interaction into the calculations is time consuming. By applying restrictions on the Breit integrals we show that it is possible to further reduce the CPU times with factors between 2 and 3, with negligible changes to the computed excitation energies. We also demonstrate that the introduction of configuration state function generators allows for efficient a priori condensation techniques, with reductions of the expansions sizes with factors between 1.5 and 2.5 and the CPU time with factors between 2.5 and 4.5, again with negligible changes to the excitation energies. In total we demonstrate reductions of the CPU time with factors up to 68 for CI calculations based on configuration state function generators, restrictions on the Breit integrals and with a priori condensed expansions compared to ordinary CI calculations without restrictions on the Breit integrals and with full expansions. Further perspectives of the new methodology based on configuration state function generators are given.
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