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.
Title resolution pending
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
physics.chem-ph 1years
2025 1verdicts
UNVERDICTED 1representative citing papers
citing papers explorer
-
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.