Evaluation of the Bethe Logarithm: From Atom to Chemical Reaction

Ferenc, Dávid; Mátyus, Edit

doi:10.1021/acs.jpca.2c05790

Cited by 9 publications

(3 citation statements)

References 49 publications

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“…The orders of magnitude of the contributions, and hence their “importance”, can be estimated based on the nrQED expressions of Sucher, which sum to the well-known α 3 E h -order (so-called “leading-order”) QED correction , with many applications in precision spectroscopy computations of (two- and few-electron) low- Z systems ( e.g. , refs − ).…”

Section: Development Of a Relativistic Qed Perturbation Theorymentioning

confidence: 99%

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules

Nonn,

Margócsy,

Mátyus

2024

J. Chem. Theory Comput.

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Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the quantum electrodynamics (QED) sector of the Standard Model. Do we have the computational tools, algorithms, and practical equations for the most possible complete computation of atoms and molecules within the QED sector? What is the fundamental equation to start with? Is it still Schrödinger’s wave equation for molecular matter, or is there anything beyond that? This paper provides a concise overview of the relativistic QED framework and recent numerical developments targeting precision physics and spectroscopy applications with common features of the robust and successful relativistic quantum chemistry methodology.

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Section: Development Of a Relativistic Qed Perturbation Theorymentioning

confidence: 99%

Bound-State Relativistic Quantum Electrodynamics: A Perspective for Precision Physics with Atoms and Molecules

Nonn,

Margócsy,

Mátyus

2024

J. Chem. Theory Comput.

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“…The coefficients are found by solving eq with a given set of parameters, and the parameters can be refined by minimization of the energy for a selected eigenstate. This optimization procedure, along with (analytic) evaluation of ECG integrals has been implemented in the QUANTEN program package. − ,− …”

Section: Numerical Solution Of the No-pair Dirac–coulomb–breit Eigenv...mentioning

confidence: 99%

The Bethe–Salpeter QED Wave Equation for Bound-State Computations of Atoms and Molecules

et al. 2023

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Interactions in atomic and molecular systems are dominated by electromagnetic forces and the theoretical framework must be in the quantum regime. The physical theory for the combination of quantum mechanics and electromagnetism, quantum electrodynamics has been "established" by the mid-twentieth century, primarily as a scattering theory. To describe atoms and molecules, it is important to consider bound states. In the nonrelativistic quantum mechanics framework, bound states can be efficiently computed using robust and general methodologies with systematic approximations developed for solving wave equations. With the sight of the development of a computational quantum electrodynamics framework for atomic and molecular matter, the field theoretic Bethe−Salpeter wave equation expressed in space−time coordinates, its exact equal-time variant, and emergence of a relativistic wave equation, is reviewed. A computational framework, with initial applications and future challenges in relation with precision spectroscopy, is also highlighted.

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“…The outlined algorithm has been implemented in the QUANTEN computer program, which is used as a molecular physics 'platform' for pre-Born-Oppenheimer, non-adiabatic, upper-and lowerbound, perturbative-and variational relativistic developments [29][30][31][32][42][43][44][45][46][47][48][49][50][51][52]. Hartree atomic units are used, and the speed of light is c = α −1 a 0 E h / with α −1 = 137.035 999 084 [53].…”

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confidence: 99%