Quantum interpretation of classical LiF simulations
Abstract
Recent studies have shown that classical LiF simulations can reproduce low-temperature experimental spectra when performed at a simulation temperature T* higher than the physical temperature T. We show that the characteristic scale of this rescaling follows naturally from quantum vibrational statistics. An effective temperature Teff(T) is obtained by matching classical and quantum harmonic energies and is evaluated using an analytic acoustic-optical model and a first-principles LiF vibrational density of states D(ε). The resulting temperature reproduces the low-temperature scale of the reported spectral temperature and approaches the physical temperature in the classical regime. Our results identify zero-point motion and Planck-Bose-Einstein statistics as the origin of the reported temperature scale.
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BibTeX
@misc{brivio2026quantum,
title = {{Quantum interpretation of classical LiF simulations}},
author = {Federico Brivio and Luca Salasnich},
howpublished = {arXiv},
year = {2026},
month = sep,
doi = {10.48550/arxiv.2609.13910},
eprint = {2609.13910},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2609.13910},
note = {CC BY 4.0},
}
RIS
TY - UNPB
TI - Quantum interpretation of classical LiF simulations
AU - Federico Brivio
AU - Luca Salasnich
PY - 2026
DA - 2026/09/12
PB - arXiv
DO - 10.48550/arxiv.2609.13910
UR - https://arxiv.org/abs/2609.13910
AB - Recent studies have shown that classical LiF simulations can reproduce low-temperature experimental spectra when performed at a simulation temperature T^* higher than the physical temperature T. We show that the characteristic scale of this rescaling follows naturally from quantum vibrational statistics. An effective temperature T_eff(T) is obtained by matching classical and quantum harmonic energies and is evaluated using an analytic acoustic-optical model and a first-principles LiF vibrational density of states D(ε). The resulting temperature reproduces the low-temperature scale of the reported spectral temperature and approaches the physical temperature in the classical regime. Our results identify zero-point motion and Planck-Bose-Einstein statistics as the origin of the reported temperature scale.
ER -