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  • Open Access

Electronic decoherence along a single nuclear trajectory

Matisse Wei-Yuan Tu1,2,* and E. K. U. Gross1

  • 1Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel
  • 2Max Planck Institute for the Structure and Dynamics of Matter, Luruper Chaussee 149, 22761 Hamburg, Germany

  • *Contact author: tuwy@savion.huji.ac.il
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Phys. Rev. Research 7, 043075 – Published 17 October, 2025

DOI: https://doi.org/10.1103/nnkr-phm5

Abstract

We describe an approach to subsystem decoherence without the usual tracing out of the environment. The subsystem of focus is described entirely by a pure state evolving nonunitarily along a single classical trajectory of its environment. The approach is deduced from the exact factorization framework for arbitrary systems of electrons and nuclei. The nonunitarity of the electronic dynamics arises exclusively from nonadiabatic correlations between electrons and nuclei. We demonstrate that the approach correctly describes the coherence gain and the subsequent decoherence for the example of a nuclear trajectory passing through an avoided crossing, the prototypical case where single-trajectory Ehrenfest dynamics fails to produce decoherence.

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Phys. Rev. Research 7, 043075– Published 17 October, 2025
  • Received 7 February 2025
  • Accepted 17 September 2025
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