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arXiv:2211.14152

On Quantum Entropy and Excess Entropy Production in a System-Environment Pure State

Phillip C. Lotshaw, Michael E. Kellman

Published Nov 25, 2022• 0 citations
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Abstract

We explore a recently introduced quantum thermodynamic entropy $S^Q_{univ}$ of a pure state of a composite system-environment computational "universe" with a simple system $\mathcal{S}$ coupled to a constant temperature bath $\mathcal{E}$. The principal focus is "excess entropy production" in which the quantum entropy change is greater than expected from the classical entropy-free energy relationship. We analyze this in terms of quantum spreading of time dependent states, and its interplay with the idea of a microcanonical shell. The entropy takes a basis-dependent Shannon information definition. We argue for the zero-order $\mathcal{SE}$ energy basis as the unique choice that gives classical thermodynamic relations in the limit of weak coupling and high density of states, including an exact division into system and environment components. Entropy production takes place due to two kinds of processes. The first is classical "ergodization" that fills the full density of states within the microcanonical shell. The second is excess entropy production related to quantum spreading or "quantum ergodization" of the wavepacket that effectively increases the width of the energy shell. Lorentzian superpositions with finite microcanonical shell width lead to classical results as the limiting case, with no excess entropy. We then consider a single $\mathcal{SE}$ zero-order initial state, as the examplar of extreme excess entropy production. Systematic formal results are obtained for a unified treatment of excess entropy production for time-dependent Lorentzian superpositions, and verified computationally. It is speculated that the idea of free energy might be extended to a notion of "available energy" corresponding to the excess entropy production. A unified perspective on quantum thermodynamic entropy is thereby attained from the classical limit to extreme quantum conditions.

DOI
10.48550/arxiv.2211.14152

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We explore a recently introduced quantum thermodynamic entropy SunivQS^Q_{univ}SunivQ​ of a pure state of a composite system-environment computational "universe" with a simple system S\mathcal{S}S coupled to a constant temperature bath E\mathcal{E}E. The principal focus is "excess entropy production" in which the quantum entropy change is greater than expected from the classical entropy-free energy relationship. We analyze this in terms of quantum spreading of time dependent states, and its interplay with the idea of a microcanonical shell. The entropy takes a basis-dependent Shannon information definition. We argue for the zero-order SE\mathcal{SE}SE energy basis as the unique choice that gives classical thermodynamic relations in the limit of weak coupling and high density of states, including an exact division into system and environment components. Entropy production takes place due to two kinds of processes. The first is classical "ergodization" that fills the full density of states within the microcanonical shell. The second is excess entropy production related to quantum spreading or "quantum ergodization" of the wavepacket that effectively increases the width of the energy shell. Lorentzian superpositions with finite microcanonical shell width lead to classical results as the limiting case, with no excess entropy. We then consider a single SE\mathcal{SE}SE zero-order initial state, as the examplar of extreme excess entropy production. Systematic formal results are obtained for a unified treatment of excess entropy production for time-dependent Lorentzian superpositions, and verified computationally. It is speculated that the idea of free energy might be extended to a notion of "available energy" corresponding to the excess entropy production. A unified perspective on quantum thermodynamic entropy is thereby attained from the classical limit to extreme quantum conditions.
A recent proposal for a quantum entropy S univ Q for a pure state of a system-environment “universe” is developed to encompass a much more realistic temperature bath. Microcanonical entropy is formulated in the context of the idea of a quantum microcanonical shell. The fundamental relation that holds for the classical microcanonical ensemble − T Δ S univ = Δ F sys is tested for the quantum entropy Δ S univ Q in numerical simulations. It is found that there is “excess entropy production” Δ S x due to quantum time-energy uncertainty and spreading of states in the zero-order basis. The excess entropy production is found numerically to become small as the magnitude of the system-environment coupling nears zero, as one would hope for in the limit of the classical microcanonical ensemble. The quantum microcanonical ensemble and the new “universe entropy” thereby appear as well-founded concepts poised to serve as a point of departure for time-dependent processes in which excess entropy production is physically significant.
We take the view that the standard von Neumann definition, in which the entropy SvNS^{vN}SvN of a pure state is zero, is in evident conflict with the statement of the second law that the entropy of the universe SunivS_{univ}Suniv​ increases in spontaneous processes, $ ΔS_{univ} > 0$. Here we seek an alternative entropy of the universe SunivS_{univ}Suniv​ that is in accord with the second law, in a spirit not dissimilar to von Neumann himself in lesser-known work. We perform simulations of time dependent dynamics for a previously developed \cite{polyadbath} model quantum system becoming entangled with a quantum environment. We test the new definition of the entropy of the system-environment "universe" against the standard thermodynamic relation $ ΔF_{sys} = - T ΔS_{univ} $, calculating system properties using the reduced density matrix and standard von Neumann entropy. Good agreement is obtained, showing the compatibility of an entropy for a pure state of a universe with the statement of the second law and the concept of free energy. Interesting deviation from microcanonical behavior within the zero order energy shell is observed in a context of effectively microcanonical behavior within the much larger total basis of the time dependent universe.
In finite-dimensional quantum systems, temperature cannot be uniquely defined. This, in turn, implies that there are several ways to define entropy production in finite-dimensional quantum systems, because the classical entropy production depends on temperature. We propose a unified definition of entropy production based on the difference in quantum relative entropy with respect to reference states characterized by effective temperatures. We demonstrate that the proposed definition naturally decomposes into a Clausius-type entropy production and an additional contribution arising from the time dependence of the effective temperature. Furthermore, we show that requiring the entropy production rate to take the conventional form as the sum of the entropy change and the heat flow constrains the effective temperature to be either constant or equal to a specific energy-matching effective temperature. For general initial states, entropy production can become negative, in which case we derive lower bounds on entropy production and establish sufficient conditions for its non-negativity using the trace distance.
Recent theoretical and experimental work on the foundations of statistical mechanics and thermodynamics has shown that quantum pure states typically evolve to thermal equilibrium. We focus on formulating the second law of thermodynamics for these states. The standard quantum von Neumann quantum entropy is constant during equilibration, S^{vN}=0, in apparent conflict with the entropy increase of the second law, ΔS_{univ} > 0. We explore a recently developed entropy S_{univ}^Q for a pure state and test its behavior in simulations of a model system and environment evolving in time with heat flow to equilibrium. We find that the entropy approaches the correct classical value in a type of classical limit with weak coupling. With stronger coupling, we find a new source of quantum "excess entropy production," which has its origin in the quantum spreading of the wavepacket. Are there quantum thermodynamic effects related to this new source of entropy? To test this, we developed a model for a small variable temperature quantum oscillator bath. We performed simulations where two small baths are linked by a system, with unequal couplings to the baths. The model evolves to a novel type of equilibrium state with unequal temperatures in the baths, with heat flow from cold to hot along the path to equilibrium. We give an account of this behavior in terms of the second law with the quantum entropy S_{univ}^Q. The new formulation of the second law thus appears well-founded and fruitful, with surprising new quantum thermodynamic effects that may still be awaiting discovery, for example in molecules or systems far from equilibrium. \n\nThis dissertation includes previously published and unpublished co-authored material.
Deriving the laws of thermodynamics from an underlying microscopic picture is a central quest of statistical mechanics. The present article focuses on the derivation of the first and second law of thermodynamics for closed and open quantum systems, where such foundational questions in addition become practically relevant for emergent nanotechnologies. Recent progress is presented in a self-contained way, with an emphasis on general ideas and useful tools instead of particular applications. We identify limits and conceptual shortcomings of previous approaches. Then, we propose a novel, unifying perspective, which starts from a microscopic definition of nonequilibrium thermodynamic entropy. The change of this entropy is identified with the entropy production, which satisfies a fluctuation theorem for a large class of initial states. Moreover, this entropy production can be naturally separated into a quantum and a classical component. Within our framework, we introduce the notions of recoverable work and remaining heat. In the case of a weakly perturbed ideal thermal bath this approach is in quantitative agreement with previous ones, thus ensuring their thermodynamic consistency.
Entropy production is the key quantity behind the second law of thermodynamics, and it is well defined by considering a joint unitary evolution of a system SSS and a thermal environment EEE. However, due to the diversity of initial state and Hamiltonian of SSS and EEE, it is hard to evaluate the characterization of the entropy production. In this Letter we propose that the evolution of SSS and EEE can be solved non-perturbatively in the framework of Gaussian quantum mechanics (GQM) for Gaussian states and quadratic Hamiltonian. We study the entropy production and correlation spreading in two models of EEE: one-dimensional free massless scalar quantum field theory in a cavity and an oscillator chain with adjacent interactions. The result is not what one might naively expect, SSS being thermalized and keeps stable, but is all the physical quantities, such as entropy production, mutual information, and the effective temperature of SSS, are fluctuating. In general the interaction between SSS and EEE creates correlation, and this correlation could spread in EEE and cause the physical quantities to fluctuate. The detailed information depends on the coupling strength, number of modes, boundary condition and other parameters. This analysis can be extended to any other models in the framework of QGM.