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Quantum Thermodynamics Quantum Thermodynamics A nonequilibrium Green's function approach A nonequilibrium Green's function approach

Massimiliano Esposito, Misha Galperin

Published Jan 1, 2015• 0 citations
OpenAlex

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Abstract We give a nonequilibrium Green’s function (NEGF) perspective on thermodynamics formulations for open quantum systems that are strongly coupled to baths. A scattering approach implying thermodynamic consideration of a supersystem (system plus baths) that is weakly coupled to external superbaths is compared with the consideration of thermodynamics of a system that is strongly coupled to its baths. We analyze both approaches from the NEGF perspective and argue that the latter yields a possibility of thermodynamic formulation consistent with a dynamical (quantum transport) description.
Considering von Neumann expression for reduced density matrix as thermodynamic entropy of a system strongly coupled to baths, we use nonequilibrium Green's function (NEGF) techniques to derive bath and energy resolved expressions for entropy, entropy production, and information flows. The consideration is consistent with dynamic (quantum transport) description and expressions reduce to expected forms in limiting cases of weak coupling or steady state. Formulation of the flows in terms of only system degrees freedom is convenient for simulation of thermodynamic characteristics of open nonequilibrium quantum systems. We utilize standard NEGF for derivations in noninteracting systems, Hubbard NEGF is used for interacting systems. Theoretical derivations are illustrated with numerical simulations within generic junction models.
We study nonequilibrium thermodynamics in a fermionic resonant-level model with arbitrary coupling strength to a fermionic bath, taking the wide-band limit. In contrast to previous theories, we consider a system where both the level energy and the coupling strength depend explicitly on time. We find that, even in this generalized model, consistent thermodynamic laws can be obtained, up to the second order in the drive speed, by splitting the coupling energy symmetrically between system and bath. We define observables for the system energy, work, heat, and entropy, and calculate them using nonequilibrium Green's functions. We find that the observables fulfill the laws of thermodynamics, and connect smoothly to the known equilibrium results.