Quasi-Lie brackets and the breaking of time-translation symmetry for quantum systems embedded in classical baths
- Autori: Sergi, A.; Hanna, G.; Grimaudo, R.; Messina, A.
- Anno di pubblicazione: 2018
- Tipologia: Articolo in rivista (Articolo in rivista)
- Parole Chiave: Breaking of time-translation symmetry; Classical spin dynamics; Hybrid quantum-classical systems; Langevin dynamics; Nosé-Hoover dynamics; Quantum-classical Liouville equation; Quasi-lie brackets; Computer Science (miscellaneous); Chemistry (miscellaneous); Mathematics (all); Physics and Astronomy (miscellaneous)
Many open quantum systems encountered in both natural and synthetic situations are embedded in classical-like baths. Often, the bath degrees of freedom may be represented in terms of canonically conjugate coordinates, but in some cases they may require a non-canonical or non-Hamiltonian representation. Herein, we review an approach to the dynamics and statistical mechanics of quantum subsystems embedded in either non-canonical or non-Hamiltonian classical-like baths which is based on operator-valued quasi-probability functions. These functions typically evolve through the action of quasi-Lie brackets and their associated Quantum-Classical Liouville Equations, or through quasi-Lie brackets augmented by dissipative terms. Quasi-Lie brackets possess the unique feature that, while conserving the energy (which the Noether theorem links to time-translation symmetry), they violate the time-translation symmetry of their algebra. This fact can be heuristically understood in terms of the dynamics of the open quantum subsystem. We then describe an example in which a quantum subsystem is embedded in a bath of classical spins, which are described by non-canonical coordinates. In this case, it has been shown that an off-diagonal open-bath geometric phase enters into the propagation of the quantum-classical dynamics. Next, we discuss how non-Hamiltonian dynamics may be employed to generate the constant-temperature evolution of phase space degrees of freedom coupled to the quantum subsystem. Constant-temperature dynamics may be generated by either a classical Langevin stochastic process or a Nosé-Hoover deterministic thermostat. These two approaches are not equivalent but have different advantages and drawbacks. In all cases, the calculation of the operator-valued quasi-probability function allows one to compute time-dependent statistical averages of observables. This may be accomplished in practice using a hybrid Molecular Dynamics/Monte Carlo algorithms, which we outline herein.