Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework
Abstract
We propose a mixed quantum-classical hydrodynamic framework to model short-time inertial effects in the non-adiabatic evolution of a quantum solute coupled to a classical polar solvent. Drawing upon the work of Burghardt and Bagchi [Chem. Phys. 329 (2006), 343], we employ the Hamiltonian approach to incorporate consistent backreaction and preserve quantum decoherence beyond standard Ehrenfest dynamics. The solvent is treated as an ideal polar fluid and the quantum solute state is coupled to both the position and molecular orientation coordinates of the liquid. This approach retains essential solute-solvent correlations while reducing the computational complexity of previous approaches. We further incorporate dissipative terms to capture both inertial effects and polarization relaxation. After establishing the general setting for non-local dielectric continua, the Marcus local approximation is integrated into the model thereby extending traditional solvation theory to account for collective fluid sloshing on fast timescales.
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BibTeX
@misc{gaybalmaz2026quantumclassical,
title = {{Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework}},
author = {François Gay-Balmaz and Cesare Tronci},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2605.05658},
eprint = {2605.05658},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2605.05658},
}
RIS
TY - UNPB
TI - Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework
AU - François Gay-Balmaz
AU - Cesare Tronci
PY - 2026
DA - 2026/10/03
PB - arXiv
DO - 10.48550/arxiv.2605.05658
UR - https://arxiv.org/abs/2605.05658
AB - We propose a mixed quantum-classical hydrodynamic framework to model short-time inertial effects in the non-adiabatic evolution of a quantum solute coupled to a classical polar solvent. Drawing upon the work of Burghardt and Bagchi [Chem. Phys. 329 (2006), 343], we employ the Hamiltonian approach to incorporate consistent backreaction and preserve quantum decoherence beyond standard Ehrenfest dynamics. The solvent is treated as an ideal polar fluid and the quantum solute state is coupled to both the position and molecular orientation coordinates of the liquid. This approach retains essential solute-solvent correlations while reducing the computational complexity of previous approaches. We further incorporate dissipative terms to capture both inertial effects and polarization relaxation. After establishing the general setting for non-local dielectric continua, the Marcus local approximation is integrated into the model thereby extending traditional solvation theory to account for collective fluid sloshing on fast timescales.
ER -