Quantum-classical solvation hydrodynamics: a Hamiltonian modeling framework
This framework proposes a mixed quantum-classical hydrodynamic model to study short-time inertial effects during nonadiabatic evolution of a quantum solute in a polar solvent. It uses a Hamiltonian approach based on Koopman wavefunctions to preserve quantum decoherence and energy balance, extending standard Ehrenfest dynamics by incorporating thermodynamic variables and polarization effects.