arXiv subjects

Ran Si

Publications and source records attributed to Ran Si.

13 recordsLinked to original sources

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

Prediction of Nuclear Clock Transitions Frequency Difference between $^{229}$Th$^{3+}$ and $^{229}$Th$^{4+}$ via \textit{ab-initio} Self-Consistent Field Theory

The $^{229}\text{Th}$ isotope is a promising candidate for nuclear clocks, with its transition frequency influenced by electron-induced nuclear frequency shifts. This effect is comparatively small and requires high-precision theoretical calculations. In this work, we employed a non-perturbative multi-configuration Dirac-Hartree-Fock (MCDHF) method, in contrast to the perturbation theory used previously, to resolve the field shift effect. This method accounts for subtle differences in the nuclear potential while considering the $^{229}\text{Th}$ isotope in both its ground and isomeric states. Consequently, the nuclear transition frequency difference of between $^{229}\text{Th}^{3+}$ and $^{229}\text{Th}^{4+}$ was determined to be $-639$~MHz with computational convergency down to 1~MHz. Given recent precision measured transition frequency of $^{229}\text{Th}^{4+}$in $^{229}\text{Th}$-doped CaF$_2$ [Nature 633, 63 (2024)], the transition frequency of isolated $^{229}\text{Th}^{3+}$ is predicted to be $2,020,406,745 (1)_\text{comp.}(77)_{\delta \langle r^2 \rangle} (100)_\text{ext.}$~MHz, with brackets indicating uncertainties stemming from our atomic structure computations, the input nuclear charge radii from nuclear data tables, and the influence of the crystal environment as reported in the literature. This provides valuable guidance for direct laser excitation of isolated $^{229}\text{Th}^{3+}$ based on ion traps experiments.

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

Experimental Access to Observing Decay from Extremely Long-Lived Metastable Electronic States via Penning Trap Spectrometry

Long-lived ionic quantum states known as metastable electronic states in highly-charged ions (HCIs) are of great interest in fundamental physics. Especially, it generates transitions with very narrow natural linewidth which is a promising candidate for use in the next generation HCI atomic clocks to reach an accuracy below $10^{-19}$. A recent experiment reported in [Nature,581(7806) 2020], used Penning trap mass spectrometry to measure the energy of an extremely long-lived metastable electronic state, thus opening doors to search for HCI clock transitions. Building upon prior research, this study introduces an experimental proposal with the goal of measuring lifetimes of the metastable states beyond seconds. Our approach employs a sequential pulse-and-phase measurement scheme, allowing for direct observations of the decay processes from metastable electronic states through single-ion mass spectrometry in a Penning trap. This measurement poses a significant challenge to conventional techniques like fluorescence detection. To demonstrate the effectiveness of this method, we conducted a comprehensive simulation under real experimental conditions, yielding promising results in a specific scenario. Two suitable candidates are proposed for testing this method, and the state-of-the-art MCDHF theory are employed for accurate energy levels and transition rate calculations. Some future prospects in the experimental determinations of a wide range of energy and lifetimes of long-lived metastable electronic states, probing hyperfine and magnetic quenching effects on high-order forbidden transitions and search for highly quality HCI clock transitions are discussed.

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↗

arXiv2021

Ab initio MCDHF calculations of the In and Tl electron affinities and their isotope shifts

We report multiconfiguration Dirac-Hartree-Fock and relativistic configuration interaction calculations on the Thallium (Tl) electron affinity, as well as on the excited energy levels arising from the ground configuration of Tl$^-$. The results are compared with the available experimental values and further validated by extending the study to its homologous, lighter element, Indium (In), belonging to Group 13 (III.A) of the periodic table. The calculated electron affinities of In and Tl, 383.4 and 322.8 meV, agree with the latest measurements by within 1\%. Three bound states $^3P_{0,1,2}$ are confirmed in the $5s^25p^2$ configuration of In$^-$ while only the ground state $^3P_{0}$ is bound in the $6s^26p^2$ configuration of Tl$^-$. The isotope shifts on the In and Tl electron affinities are also estimated. The E2/M1 intraconfiguration radiative transition rates within $5s^25p^2 \; ^3P_{0,1,2}$ of In$^-$ are used to calculate the radiative lifetimes of the metastable $^3P_{1,2}$ levels.

physics.atom-ph↗

arXiv2021

Extended calculations of energy levels, radiative properties, and lifetimes for P-like Ge XVIII

Using the multiconfiguration Dirac-Hartree-Fock (MCDHF) and the relativistic configuration interaction (RCI) methods, a consistent set of transition energies and radiative transition data for the lowest 150 states of the $3s^2 3p^3$, $3s 3p^4$, $3s^2 3p^2 3d$, $3s 3p^3 3d$, $3p^5$, and $3s^2 3p 3d^2$ configurations in P-like Ge XVIII is provided. To assess the accuracy of the MCDHF transition energies, we have also performed calculations using the many-body perturbation theory (MBPT). Comparisons are made between the present MCDHF and MBPT data sets, as well as with other available experimental and theoretical values. The resulting accurate and consistent MCDHF data set will be useful for line identification and modeling purposes. These data can be considered as a benchmark for other calculations.

physics.atom-ph↗

arXiv2020

A first spectroscopic measurement of the magnetic field strength for an active region of the solar corona

For all involved in astronomy, the importance of monitoring and determining astrophysical magnetic field strengths is clear. It is also a well-known fact that the corona magnetic fields play an important part in the origin of solar flares and the variations of space weather. However, after many years of solar corona studies, there is still no direct and continuous way to measure and monitor the solar magnetic field strength. We will here present a scheme which allows such a measurement, based on a careful study of an exotic class of atomic transitions known as magnetic induced transitions in Fe$^{9+}$. In this contribution we present a first application of this methodology and determine a value of the coronal field strength using the spectroscopic data from HINODE.

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↗

arXiv2019

Observation of Electric-Dipole Transitions in the Laser-Cooling Candidate Th$^-$

Despite the fact that the laser cooling method is a well-established technique to obtain ultra-cold neutral atoms and atomic cations, it has so far never been applied to atomic anions due to the lack of suitable electric-dipole transitions. Efforts of more than a decade currently has La$^-$ as the only promising candidate for laser cooling. Our previous work [Tang et al., Phys. Rev. Lett. 123, 203002(2019)] showed that Th$^-$ is also a potential candidate. Here we report on a combination of experimental and theoretical studies to determine the relevant transition frequencies, transition rates, and branching ratios in Th$^-$. The resonant frequency of the laser cooling transition is determined to be $\nu/c$ = 4118.0 (10) cm$^{-1}$. The transition rate is calculated as A=1.17x10^4 s$^{-1}$. The branching fraction to dark states is very small, 1.47x10$^{-10}$, thus this represents an ideal closed cycle for laser cooling. Since Th has zero nuclear spin, it is an excellent candidate to be used to sympathetically cool antiprotons in a Penning trap.

physics.atom-ph↗

arXiv2017

Benchmarking Atomic Data for Astrophysics: Be-like Ions between B II and Ne VII

Large-scale self-consistent multiconfiguration Dirac--Hartree--Fock and relativistic configuration interaction calculations are reported for the $n \leq 6$ levels in Be-like ions from B II to Ne VII. Effects from electron correlation are taken into account by means of large expansions in terms of a basis of configuration state functions, and a complete and accurate data set of excitation energies, lifetimes, wavelengths, and electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole line strengths, transition rates, and oscillator strengths for these levels is provided for each ion. Comparisons are made with available experimental and theoretical results. The uncertainty of excitation energies is assessed to be 0.01\% on average, which makes it possible to find and rule out misidentifications and aid new line identifications involving high-lying levels in astrophysical spectra. The complete data set is also useful for modeling and diagnosing astrophysical plasmas.

physics.atom-ph↗

arXiv2017

Multi-configuration Dirac-Hartree-Fock calculations of forbidden transitions within the 3d^k ground configurations of highly charged ions (Z=72-83)

Extensive self-consistent multi-configuration Dirac-Hartree-Fock (MCDHF) calculations are performed for the $3s^2 3p^6 3d^k$ ($k=1-9$) ground configurations of highly charged ions ($Z=72-83$). Complete and consistent data sets of \textbf{excitation energies}, wavelengths, line strengths, oscillator strengths, and magnetic dipole (M1) and electric quadrupole (E2) transition rates among all these levels are given. We have compared our results with the results available in the literature and the accuracy of the data is assessed. We predict new energy levels and transition probabilities where no other experimental or theoretical results are available, which will form the basis for future experimental work.

physics.atom-ph↗

arXiv2016

Extended relativistic configuration interaction and many-body perturbation calculations of spectroscopic data for the $n \leq 6$ configurationsin ne-like ions between Cr XV and Kr XXVII

Level energies, wavelengths, electric dipole, magnetic dipole, electric quadrupole, and magnetic quadrupole transition rates, oscillator strengths, and line strengths from combined relativistic configuration interaction and many-body perturbation calculations are reported for the 201 fine-structure states of the $2s^2 2p^6$, $2s^2 2p^5 3l$, $2s 2p^6 3l$, $2s^2 2p^5 4l$, $2s 2p^6 4l$, $2s^2 2p^5 5l$, and $2s^2 2p^5 6l$ configurations in all Ne-like ions between Cr XV and Kr XXVII. Calculated level energies and transition data are compared with experiments from the NIST and CHIANTI databases, and other recent benchmark calculations. The mean energy difference with the NIST experiments is only 0.05%. The present calculations significantly increase the amount of accurate spectroscopic data for the $n >3$ states in a number of Ne-like ions of astrophysics interest. A complete dataset should be helpful in analyzing new observations from the solar and other astrophysical sources, and is also likely to be useful for modeling and diagnosing a variety of plasmas including astronomical and fusion plasma.

physics.atom-ph↗