Evaluation of Dynamical Properties of Open Quantum Systems Using the Driven Liouville-von Neumann Approach: Methodological Considerations

Abstract

Methodological aspects of using the driven Liouville-von Neumann (DLvN) approach for simulating dynamical properties of molecular junctions are discussed. As a model system we consider a non-interacting resonant level uniformly coupled to a single Fermionic bath. We demonstrate how a finite system can mimic the depopulation dynamics of the dot into an infinite band bath of continuous and uniform density of states. We further show how the effects of spurious energy resolved currents, appearing due to the approximate nature of the equilibrium state obtained in DLvN calculations, can be avoided. Several ways to approach the wide band limit that is often adopted in analytical treatments, using a finite numerical model system are discussed including brute-force increase of the lead model bandwidth as well as efficient cancellation or direct subtraction of finite-bandwidth effect. These methodological considerations may be relevant also for other numerical schemes that aim to study non-equilibrium thermodynamics via simulations of open quantum systems.

arXiv comment30 pages, 6 figures

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• Green's functions perspective on nonequilibrium thermodynamics of open quantum systems strongly coupled to baths
• From non-equilibrium Green's functions to quantum master equations for the density matrix and out-of-time-order correlators: steady state and adiabatic dynamics
• Entropy and information flow in quantum systems strongly coupled to baths
• Work exchange, geometric magnetization and fluctuation-dissipation relations in a quantum dot under adiabatic magnetoelectric driving
• Periodically-driven quantum thermal machines from warming up to limit cycle