Vacuum polarization (VP) and electron self-energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the Uehling potential is considered, and for SE, the effective potentials proposed by Flambaum and Ginges as well as the one proposed by Pyykkö and Zhao. QED contributions to ionization energies of various atoms and group 2 monofluorides, group 1 and 11 valence orbital energies, 2P1/2 ← 2S1/2 and 2P3/2 ← 2S1/2 transition energies of Li-, Na-, and Cu-like ions of nuclear charge Z = 10, 20, …, 90 as well as Π1/2 ← Σ1/2 and Π3/2 ← Σ1/2 transition energies of BaF and RaF are presented. Furthermore, perturbative and self-consistent treatments of QED corrections are compared for Kohn-Sham orbital energies of gold. It is demonstrated that QED corrections can be obtained in a two-component ZORA framework efficiently and in excellent agreement with corresponding four-component results.
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http://dx.doi.org/10.1063/5.0252409 | DOI Listing |
J Chem Phys
March 2025
Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany.
Vacuum polarization (VP) and electron self-energy (SE) are implemented and evaluated as quantum electrodynamic (QED) corrections in a (quasi-relativistic) two-component zeroth order regular approximation (ZORA) framework. For VP, the Uehling potential is considered, and for SE, the effective potentials proposed by Flambaum and Ginges as well as the one proposed by Pyykkö and Zhao. QED contributions to ionization energies of various atoms and group 2 monofluorides, group 1 and 11 valence orbital energies, 2P1/2 ← 2S1/2 and 2P3/2 ← 2S1/2 transition energies of Li-, Na-, and Cu-like ions of nuclear charge Z = 10, 20, …, 90 as well as Π1/2 ← Σ1/2 and Π3/2 ← Σ1/2 transition energies of BaF and RaF are presented.
View Article and Find Full Text PDFEur Phys J D At Mol Opt Phys
March 2025
Institute for Particle Physics and Astrophysics, ETH, Zurich, 8093 Switzerland.
Abstract: Positronium and muonium, as purely leptonic atoms without internal structure, provide ideal systems for high-precision tests of quantum electrodynamics (QED) and measurements of fundamental constants. However, the high velocities of these lightweight atoms complicate precision spectroscopy, particularly in the 1 S-2 S transition, due to transit time broadening and second-order Doppler shifts. To overcome these challenges, we propose a novel method combining two-photon Ramsey spectroscopy with a technique to correct the second-order Doppler shifts on an atom-by-atom basis.
View Article and Find Full Text PDFJ Phys Chem A
February 2025
Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona 85721, United States.
In this work, we report benchmark variational calculations for the boron monohydride (BH) molecule and its cation (BH). The solutions to the nonrelativistic Schrödinger equations for these systems are obtained using a variational method without assuming the Born-Oppenheimer (BO) approximation, which separates electronic and nuclear motions. The ground-state wave functions for both the eight-particle (two nuclei and six electrons) BH molecule and the seven-particle (two nuclei and five electrons) BH ion are expanded in terms of all-particle explicitly correlated Gaussian with prefactors that effectively capture nucleus-nucleus correlation effects.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
Center for Computational Quantum Physics, The Flatiron Institute, 162 Fifth Avenue, New York, New York, 10010, United States.
We present a generalization of the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method to cavity quantum-electrodynamical (QED) matter systems. The method can be formulated in both the Coulomb and the dipole gauge. We verify its accuracy by benchmarking calculations on a set of small molecules against full configuration interaction and state-of-the-art QED coupled cluster (QED-CCSD) calculations.
View Article and Find Full Text PDFEur Phys J A Hadron Nucl
April 2024
Institute of Nuclear Physics, Johannes Gutenberg-Universität, 55099 Mainz, Germany.
Radiative corrections are crucial for modern high-precision physics experiments, and are an area of active research in the experimental and theoretical community. Here we provide an overview of the state of the field of radiative corrections with a focus on several topics: lepton-proton scattering, QED corrections in deep-inelastic scattering, and in radiative light-hadron decays. Particular emphasis is placed on the two-photon exchange, believed to be responsible for the proton form-factor discrepancy, and associated Monte-Carlo codes.
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