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arXiv:1010.3094 · Physical Review E

Quantum equilibration under constraints and transport balance

Gernot Schaller

Published Mar 11, 2011• 15 citations
arXivHTMLPDF

Abstract

For open quantum systems coupled to a thermal bath at inverse temperature β, it is well known that under the Born, Markov, and secular approximations, the system density matrix will approach the thermal Gibbs state with the bath inverse temperature β. We generalize this to systems where there exists a conserved quantity (e.g., the total particle number), where for a bath characterized by inverse temperature β and chemical potential μ, we find equilibration of both temperature and chemical potential. For couplings to multiple baths held at different temperatures and different chemical potentials, we identify a class of systems that equilibrates according to a single hypothetical average but in general nonthermal bath, which may be exploited to generate desired nonthermal states. Under special circumstances, the stationary state may again be described by a unique Boltzmann factor. These results are illustrated by several examples.

DOI
10.1103/physreve.83.031111

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For open quantum systems coupled to a thermal bath at inverse temperature β, it is well known that under the Born, Markov, and secular approximations, the system density matrix will approach the thermal Gibbs state with the bath inverse temperature β. We generalize this to systems where there exists a conserved quantity (e.g., the total particle number), where for a bath characterized by inverse temperature β and chemical potential μ, we find equilibration of both temperature and chemical potential. For couplings to multiple baths held at different temperatures and different chemical potentials, we identify a class of systems that equilibrates according to a single hypothetical average but in general nonthermal bath, which may be exploited to generate desired nonthermal states. Under special circumstances, the stationary state may again be described by a unique Boltzmann factor. These results are illustrated by several examples.
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The Lindblad theory of open quantum systems has been successfully applied in various fields ranging from quantum optics, condensed matter physics, and quantum thermodynamics to quantum chemistry. Nevertheless, there are situations where we can compare its predictions to those of exact methods or numerically exact results and find discrepancies between them. One example is the case where a single harmonic oscillator is coupled to a thermal bath of independent harmonic oscillators. In this case, for certain parameters, the exact master equation describes equilibration of the system to a thermal state with a temperature different from the one predicted by the Lindblad master equation. The Lindblad theory, based on a weak coupling between the system and environment as well as the Born-Markov approximation, predicts that the system will evolve to a thermal state whose temperature is equal to the initial temperature of the bath. This result is a consequence of the Born approximation, which supposes that throughout the evolution, the bath only fluctuates around its initial equilibrium state. In this master thesis we study the validity of the Born approximation as well as its consistency with other approximations. By starting from a Hamiltonian for the total system we show that, if the the Born approximation is not invoked, the dynamics of the system is determined by a hierarchy of equations for matrices which can be used to reconstruct the reduced density matrix of the system. This hierarchy approach is fundamentally different from the standard approach, which describes the system dynamics with a weak-coupling master equation, because the hierarchy does not restrict the amount of entanglement possible between the system and the environment. Furthermore, we show how invoking the Born approximation reduces to the usual result and how a generalised ansatz, which we refer to as a generalised Born approximation, reduces the hierarchy to a master equation where the bath temperature is an additional degree of freedom. Finally, we analyse the conservation of the energy of the total system and its relationship to the Markov and secular approximations, and discuss whether imposing it as a condition can fix the time-dependent temperature.
Pseudomode approaches allow for an exact and unapproximated description of a quantum system interacting arbitrarily strongly with a bath. In general, a system coupled to pseudomodes will not thermalize to the system's Gibbs state: This is to be expected when the system-bath coupling is non-perturbative, but conflicts with common thermodynamic intuition when the system-bath coupling is asymptotically weak. We explore under which circumstances pseudomode models satisfy detailed balance (and subsequently thermalize to the system Gibbs state) and how specific choices of parameters can force "weak" detailed balance that is restricted to a limited frequency range. A combination of Hermitian and non-Hermitian pseudomodes that yields a flat effective-temperature profile is also considered. The results and criteria established here are relevant for the construction of pseudomode models in contexts where thermodynamic consistency is required.
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We consider the generic model of a finite-size quantum electron system connected to two (temperature and particle) reservoirs. The quantum open system is driven out of equilibrium by the presence of both potential temperature and chemical differences between the two reservoirs. The nonequilibrium (NE) thermodynamical properties of such a quantum open system are studied for the steady state regime. In such a regime, the corresponding NE density matrix is built on the so-called generalised Gibbs ensembles. From different expressions of the NE density matrix, we can identify the terms related to the entropy production in the system. We show, for a simple model, that the entropy production rate is always a positive quantity. Alternative expressions for the entropy production are also obtained from the Gibbs–von Neumann conventional formula and discussed in detail. Our results corroborate and expand earlier works found in the literature.
In this thesis we develop a systematic formalism that allows the calculation of transport properties for small quantum systems coupled to multiple baths with different temperatures and/or chemical potentials. Our approach is based on a generalization of the projector operator technique, previously used to study the evolution towards equilibrium of systems weakly coupled to a single bath. Applying this technique to a system weakly coupled to multiple baths, we find a dynamical equation for the reduced density matrix of the system (the reduced density matrix is obtained by tracing out from the total density matrix the baths’ degrees of freedom). Integration of this dynamical equation gives the time evolution of the biased system. After a time interval long enough compared to the characteristic time-scales of the problem, the system arrives to a non-equilibrium steady-state. The density matrix in this non-equilibrium steady state can also be calculated directly, avoiding the time-integration of the dynamical equation. In the second part of the thesis we study non-equilibrium steady states and heat transport through short spin chains coupled to two thermal baths with different temperature. Two new definitions for the local temperature in nonequilibrium are proposed, based on local spin and energy at different sites. The definition based on the local energy seems to be more reliable. We find that for small biases, the heat and spin currents increase proportionally to the bias, however non-linear behavior is observed for large biases. The temperature profile of the chain depends strongly on the parameters of the system.