Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework
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| Format: | Preprint |
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2026
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| _version_ | 1866913151834914816 |
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| author | Gay-Balmaz, François Tronci, Cesare |
| author_facet | Gay-Balmaz, François Tronci, Cesare |
| contents | 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 significantly 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2605_05658 |
| institution | arXiv |
| publishDate | 2026 |
| record_format | arxiv |
| spellingShingle | Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework Gay-Balmaz, François Tronci, Cesare Chemical Physics Computational Physics Fluid Dynamics Quantum Physics 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 significantly 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. |
| title | Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework |
| topic | Chemical Physics Computational Physics Fluid Dynamics Quantum Physics |
| url | https://arxiv.org/abs/2605.05658 |