The formation of molecular vibrational polaritons, arising from the interplay between molecular vibrations and infrared cavity modes, is a quantum phenomenon necessitating accurate quantum dynamical simulations. Here, we introduce the cavity vibrational self-consistent field/virtual state configuration interaction method, enabling quantum simulation of the vibrational spectra of many-molecule systems within the optical cavity. Focusing on the representative (H
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Yu et al. (2024) studied this question.
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