An efficient parallelized on-the-fly cavity MD scheme using DFTB and beyond-long-wavelength light-matter coupling shows Mulliken charges can approximate Born charges for linear polariton spectra but cause spurious heating in energy transport studies.
Modification of thermal chemical rates in a cavity via resonant effects in the collective regime.The Journal of Physical Chemistry Letters2023,14, 8397–8404
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On-the-Fly Cavity-Molecular Dynamics of Vibrational Polaritons
An efficient parallelized on-the-fly cavity MD scheme using DFTB and beyond-long-wavelength light-matter coupling shows Mulliken charges can approximate Born charges for linear polariton spectra but cause spurious heating in energy transport studies.