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Acta Physica Sinica

Applications of B-spline method in precise calculation of structure of few-electron atoms

Yong-Hui Zhang, Ting-Yun Shi, Liyan TANG

Published Jan 1, 2025• 1 citation
Publisher

Abstract

The precise spectra of few-electron atoms plays a pivotal role in advancing fundamental physics, including the verification of quantum electrodynamics (QED) theory, the determination of the fine-structure constants, and the exploration of nuclear properties. With the rapid development of precision measurement techniques, the demand for atomic structure data has evolved from simply confirming existence to pursuing unprecedented accuracy. To meet the growing needs for precision spectroscopy experiments, we develop a series of high-precision theoretical methods based on B-spline basis sets, such as the non-relativistic configuration interaction (B-NRCI) method, the correlated B-spline basis functions (C-BSBFs) method, and the relativistic configuration interaction (B-RCI) method. These methods use the unique properties of B-spline functions, such as locality, completeness, and numerical stability, to accurately solve the Schrödinger and Dirac equations for few-electron atoms. Our methods yield significant results, particularly for helium and helium-like ions. Using these methods, we obtain accurate energies, polarizabilities, tune-out wavelengths, and magic wavelengths. Specifically, we achieve high-precision measurements of the energy spectra of helium, providing vital theoretical support for conducting related experimental researches. Additionally, we make high-precision theoretical predictions of tune-out wavelengths, paving the way for new tests of QED theory. Furthermore, we propose effective theoretical schemes to suppress Stark shifts, thereby facilitating high-precision spectroscopy experiments of helium The B-spline-basis methods reviewed in this paper prove exceptionally effective in high-precision calculations for few-electron atoms. These methods not only provide crucial theoretical support for precision spectroscopy experiments but also pave the new way for testing QED. Their ability to handle large-scale configuration interactions and incorporate relativistic and QED corrections makes them versatile tools for advancing atomic physics research. In the future, the high-precision theoretical methods based on B-spline basis sets are expected to be extended to cutting-edge fields, such as quantum state manipulation, determination of nuclear structure properties, formation of ultracold molecules, and exploration of new physics, thus continuously promoting the progress of precision measurement physics.

DOI
10.7498/aps.74.20241728

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The precise spectra of few-electron atoms plays a pivotal role in advancing fundamental physics, including the verification of quantum electrodynamics (QED) theory, the determination of the fine-structure constants, and the exploration of nuclear properties. With the rapid development of precision measurement techniques, the demand for atomic structure data has evolved from simply confirming existence to pursuing unprecedented accuracy. To meet the growing needs for precision spectroscopy experiments, we develop a series of high-precision theoretical methods based on B-spline basis sets, such as the non-relativistic configuration interaction (B-NRCI) method, the correlated B-spline basis functions (C-BSBFs) method, and the relativistic configuration interaction (B-RCI) method. These methods use the unique properties of B-spline functions, such as locality, completeness, and numerical stability, to accurately solve the Schrödinger and Dirac equations for few-electron atoms. Our methods yield significant results, particularly for helium and helium-like ions. Using these methods, we obtain accurate energies, polarizabilities, tune-out wavelengths, and magic wavelengths. Specifically, we achieve high-precision measurements of the energy spectra of helium, providing vital theoretical support for conducting related experimental researches. Additionally, we make high-precision theoretical predictions of tune-out wavelengths, paving the way for new tests of QED theory. Furthermore, we propose effective theoretical schemes to suppress Stark shifts, thereby facilitating high-precision spectroscopy experiments of helium The B-spline-basis methods reviewed in this paper prove exceptionally effective in high-precision calculations for few-electron atoms. These methods not only provide crucial theoretical support for precision spectroscopy experiments but also pave the new way for testing QED. Their ability to handle large-scale configuration interactions and incorporate relativistic and QED corrections makes them versatile tools for advancing atomic physics research. In the future, the high-precision theoretical methods based on B-spline basis sets are expected to be extended to cutting-edge fields, such as quantum state manipulation, determination of nuclear structure properties, formation of ultracold molecules, and exploration of new physics, thus continuously promoting the progress of precision measurement physics.
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A large-scale full-configuration-interaction calculation based on the Dirac-Coulomb-Breit (DCB) Hamiltonian is performed for the 21S02{\phantom{\rule{0.16em}{0ex}}}^{1}{S}_{0}21S0​ and 23S12{\phantom{\rule{0.16em}{0ex}}}^{3}{S}_{1}23S1​ states of helium. The operators of the normal and specific mass shifts are directly included in the DCB framework to take the finite nuclear mass correction into account. High-accuracy energies and matrix elements involved nnn (the main quantum number) up to 13 are obtained from one diagonalization of Hamiltonian. The dynamic dipole polarizabilities are calculated by using the sum rule of intermediate states, and a series of magic wavelengths with QED and hyperfine effects included for the $2{\phantom{\rule{0.16em}{0ex}}}^{3}{S}_{1}\ensuremath{\rightarrow}2{\phantom{\rule{0.16em}{0ex}}}^{1}{S}_{0}$ transition of helium are identified. In addition, the high-order ac Stark shift determined by the dynamic hyperpolarizabilities at the magic wavelengths are also evaluated. Since the most promising magic wavelength for application in experiment is 319.8 nm, the high-accuracy magic wavelength of 319.815 3(6) nm of 4He^{4}\mathrm{He}4He is in good agreement with the recent measurement value of 319.815 92(15) nm [R. J. Rengelink et al., arXiv:1804.06693], and the present magic wavelength of 319.830 2(7) nm for 3He^{3}\mathrm{He}3He would provide theoretical support for experimentally designing an optical dipole trap to precisely determine the nuclear charge radius of helium in the future.
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel methods to perform systematic studies and quantify the uncertainties of models when confronted with experimental data. This study presents an application of such an approach, the reduced basis method, to substantially lower computational costs by constructing a significantly smaller Hamiltonian subspace informed by previous solutions. Our method shows comparable efficiency and accuracy to other dimensionality reduction techniques on an artificial three-body bound system while providing a richer representation of physical information in its projection and training subspace. This methodological advancement can be applied in other contexts and has the potential to greatly improve our ability to systematically explore theoretical models and thus enhance our understanding of the fundamental properties of nuclear systems.
Precision spectroscopy of simple atomic systems has refined our understanding of the fundamental laws of quantum physics. In particular, helium spectroscopy has played a crucial role in describing two-electron interactions, determining the fine-structure constant and extracting the size of the helium nucleus. Here we present a measurement of the doubly forbidden 1557-nanometer transition connecting the two metastable states of helium (the lowest energy triplet state 2 (3)S(1) and first excited singlet state 2 (1)S(0)), for which quantum electrodynamic and nuclear size effects are very strong. This transition is weaker by 14 orders of magnitude than the most predominantly measured transition in helium. Ultracold, submicrokelvin, fermionic (3)He and bosonic (4)He atoms are used to obtain a precision of 8 × 10(-12), providing a stringent test of two-electron quantum electrodynamic theory and of nuclear few-body theory.
The calculation of a wavefunction took about two afternoons, and five wavefunctions were calculated in the whole …. Wigner and Seitz, 1933 Summary In order to explain many important properties of materials and phenomena, it is necessary to go beyond independent-particle approximations and directly account for many-body effects that result from electronic interaction. The many-body problem is a major scientific challenge, but there has been great progress resulting from theoretical developments and advances in computation. This chapter is a short introduction to the interacting-electron problem, with some of the history that has led up to the concepts and methods described in this book. The many-body interacting-electron problem ranks among the most fascinating and fruitful areas of research in physics and chemistry. It has a rich history, starting from the early days of quantum mechanics and continuing with new intellectual challenges and opportunities. The vitality of electronic structure theory arises in large part from the close connection with experiment and applications. It is spurred on by new discoveries and advances in techniques that probe the behavior of electrons in depth. In turn, theoretical concepts and calculations can now make predictions that suggest new experiments, as well as provide quantitative information that is difficult or not yet possible to measure experimentally. This book is concerned with the effects of interactions between electrons beyond independent-particle approximations. Some phenomena cannot be explained by any independent-electron method, such as broadening and lifetime of excited states and two-particle bound states (excitons) that are crucial for optical properties of materials. There are many other examples, such as the van derWaals interaction between neutral molecules that arises from the dipole–induced dipole interaction. This force, which is entirely due to correlation between electrons, is an essential mechanism determining the functions of biological systems. Other properties, such as thermodynamically stable magnetic phases, would not exist if there were no interactions between electrons; even though mean-field approximations can describe average effects, they do not account for fluctuations around the average. Ground-state properties, such as the equilibrium structures of molecules and solids, can be described by density functional theory (DFT) and the Kohn–Sham independent-particle equations. However, present approximations are often not sufficient, and for many properties the equations, when used in a straightforward way, do not give a proper description, even in principle.