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Peer-reviewedCC BYPhysical Chemistry Chemical Physics

Different perspectives on the exact factorization for photon–electron–nuclear systems

  • Claudia Magi
  • Peter Schürger
  • David Lauvergnat
  • Federica Agostini
Open at sourceDOICite

Abstract

We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei in physical situations emerging in the regime of strong coupling between light excitations and molecular - electronic - excitations, giving rise to the so-called molecular polaritons. Nonadiabatic molecular dynamics techniques, routinely used in the field of chemical physics, have been extended to simulate photophysical and photochemical phenomena of molecular polaritons. In this work, we analyze the foundations of these techniques in the context of the exact factorization and we assess their performance on illustrative model studies.

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Cite

BibTeXRIS
BibTeX
@article{magi2026different,
  title = {{Different perspectives on the exact factorization for photon–electron–nuclear systems}},
  author = {Claudia Magi and Peter Schürger and David Lauvergnat and Federica Agostini},
  journal = {Physical Chemistry Chemical Physics},
  year = {2026},
  month = sep,
  doi = {10.1039/d6cp02020h},
  url = {https://hal.science/hal-05737612v1},
  note = {CC BY},
}
RIS
TY  - JOUR
TI  - Different perspectives on the exact factorization for photon–electron–nuclear systems
AU  - Claudia Magi
AU  - Peter Schürger
AU  - David Lauvergnat
AU  - Federica Agostini
PY  - 2026
DA  - 2026/09/03
JO  - Physical Chemistry Chemical Physics
DO  - 10.1039/d6cp02020h
UR  - https://hal.science/hal-05737612v1
AB  - We employ the exact factorization of a multi-component wavefunction to analyze the dynamics of interacting photons, electrons and nuclei in physical situations emerging in the regime of strong coupling between light excitations and molecular - electronic - excitations, giving rise to the so-called molecular polaritons. Nonadiabatic molecular dynamics techniques, routinely used in the field of chemical physics, have been extended to simulate photophysical and photochemical phenomena of molecular polaritons. In this work, we analyze the foundations of these techniques in the context of the exact factorization and we assess their performance on illustrative model studies.
SN  - 1463-9076
SN  - 1463-9084
ER  -