Lagrangian trajectories and closure models in mixed quantum-classical dynamics

Abstract

Mixed quantum-classical models have been proposed in several contexts to overcome the computational challenges of fully quantum approaches. However, current models typically suffer from long-standing consistency issues, and, in some cases, invalidate Heisenberg's uncertainty principle. Here, we present a fully Hamiltonian theory of quantum-classical dynamics that appears to be the first to ensure a series of consistency properties, beyond positivity of quantum and classical densities. Based on Lagrangian phase-space paths, the model possesses a quantum-classical Poincar\'e integral invariant as well as infinite classes of Casimir functionals. We also exploit Lagrangian trajectories to formulate a finite-dimensional closure scheme for numerical implementations.