Exact-Factorization Framework for Electron–Nuclear Dynamics in Electromagnetic Fields

397). From an intuitive argument that the atom must not be deflected by the Lorentz force from a straight line trajectory, it has been conjectured that the same compensation should occur within the EF theory as well. We prove that this property persists within the exact nonadiabatic theory, provided the atom is in its eigenstate. The latter finds itself in the conspicuous variance with the corresponding BO result, where the compensation holds for an arbitrary nuclear wave packet on a single BO potential surface.

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Publication Details

Journal
Journal of Chemical Theory and Computation
Published
2026-04-15
DOI
https://doi.org/10.1021/acs.jctc.5c02174
Primary Topic
Quantum and Classical Electrodynamics
Type
article
Field-Weighted Citation Impact
0.00

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article

Exact-Factorization Framework for Electron–Nuclear Dynamics in Electromagnetic Fields

V. U. Nazarov, E. K. U. Gross
Journal of Chemical Theory and Computation
Quantum and Classical Electrodynamics
article

Exact-Factorization Framework for Electron–Nuclear Dynamics in Electromagnetic Fields

V. U. Nazarov, E. K. U. Gross
article en

Abstract

397). From an intuitive argument that the atom must not be deflected by the Lorentz force from a straight line trajectory, it has been conjectured that the same compensation should occur within the EF theory as well. We prove that this property persists within the exact nonadiabatic theory, provided the atom is in its eigenstate. The latter finds itself in the conspicuous variance with the corresponding BO result, where the compensation holds for an arbitrary nuclear wave packet on a single BO potential surface.

Journal of Chemical Theory and ComputationVol. 22(8)
Hebrew University of Jerusalem (IL)
European Commission, Deutsche Forschungsgemeinschaft, HORIZON EUROPE European Research Council
Openalex Percentile: Top 98%
Quantum and Classical Electrodynamics
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