Work

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

Year: 2026

Type: article

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.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d6cp02020h

Authors: Claudia Magi, Peter Schürger, David Lauvergnat, Federica Agostini