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arXiv:2406.01677 · PRX Quantum

Emergence of a Second Law of Thermodynamics in Isolated Quantum Systems

Florian Meier, Tom Rivlin, Tiago Debarba, Jake Xuereb, Marcus Huber, Maximilian P. E. Lock

Published Jan 14, 2025• 10 citations
arXivHTMLPDF

Abstract

The second law of thermodynamics states that the entropy of an isolated system can only increase over time. This appears to conflict with the reversible evolution of isolated quantum systems under the Schrödinger equation, which preserves the von Neumann entropy. Nonetheless, one finds that with respect to many observables, expectation values approach a fixed value—their equilibrium value. This ultimately raises the question: ? For classical systems, one introduces the assumption of a low-entropy initial state along with the concept of ignorance about the microscopic details of the physical system, leading to a statistical interpretation of the second law. By considering the observables through which we examine quantum systems, both these assumptions can be incorporated, building upon recent studies of the of observables. While the statistical behavior of observable expectation values is well established, a quantitative connection to entropy increase has been lacking so far. In deriving novel bounds for the equilibration of observables, and considering the entropy of the system relative to observables, we recover a variant of the second law: the entropy with respect to a given observable tends toward its equilibrium value in the course of the system’s unitary evolution. These results also support recent findings that question the necessity of nonintegrability for equilibration in quantum systems. We further illustrate our bounds using numerical results from the paradigmatic example of a quantum Ising model on a chain of spins. There, we observe entropy increasing up to equilibrium values, as well as fluctuations, which expose the underlying reversible evolution in accordance with the derived bounds.

DOI
10.1103/prxquantum.6.010309

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The second law of thermodynamics states that the entropy of an isolated system can only increase over time. This appears to conflict with the reversible evolution of isolated quantum systems under the Schrödinger equation, which preserves the von Neumann entropy. Nonetheless, one finds that with respect to many observables, expectation values approach a fixed value—their equilibrium value. This ultimately raises the question: ? For classical systems, one introduces the assumption of a low-entropy initial state along with the concept of ignorance about the microscopic details of the physical system, leading to a statistical interpretation of the second law. By considering the observables through which we examine quantum systems, both these assumptions can be incorporated, building upon recent studies of the of observables. While the statistical behavior of observable expectation values is well established, a quantitative connection to entropy increase has been lacking so far. In deriving novel bounds for the equilibration of observables, and considering the entropy of the system relative to observables, we recover a variant of the second law: the entropy with respect to a given observable tends toward its equilibrium value in the course of the system’s unitary evolution. These results also support recent findings that question the necessity of nonintegrability for equilibration in quantum systems. We further illustrate our bounds using numerical results from the paradigmatic example of a quantum Ising model on a chain of spins. There, we observe entropy increasing up to equilibrium values, as well as fluctuations, which expose the underlying reversible evolution in accordance with the derived bounds.
Understanding how macroscopic thermodynamic behavior emerges from microscopic quantum dynamics remains an open problem. While equilibration of quantum observables is well established, thermodynamics also relies on variables not directly associated with linear operators, but which are defined instead as functions of expectation values. Whether and how such derived quantities inherit equilibration properties is an open question. Here, we establish that any continuously differentiable function of equilibrating expectation values also equilibrates. We apply this result to a bipartite isolated system, showing that the entropy and conjugate variables of each subsystem -- defined through Jaynes' maximum entropy principle -- equilibrate. Moreover, with the assumption that their equilibrium properties depend solely on local conserved quantities, we show the dynamical maximization of the total entropy, enforcing equality of conjugate variables across subsystems. These results provide a direct dynamical justification for entropy maximization and the emergence of thermodynamic equilibrium conditions, showing that fundamental principles of thermodynamics follow from the unitary evolution of quantum systems.
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.
For a quantum state undergoing unitary Schrodinger time evolution, the von Neumann entropy is constant. Yet the second law of thermodynamics, and our experience, show that entropy increases with time. Ingarden introduced the quantum operator entropy, which is the Shannon entropy of the probability distribution for the eigenvalues of a Hermitian operator. These entropies characterize the missing information about a particular observable inherent in the quantum state itself. The von Neumann entropy is the quantum operator entropy for the case when the operator is the density matrix. We examine pure state unitary evolution in a simple model system comprised of a set of highly-interconnected topologically disordered states and a time-independent Hamiltonian. An initially confined state is subject to free expansion into available states. The time development is completely reversible with no loss of quantum information and no course graining is applied. The positional entropy increases in time in a way that is consistent with both the classical statistical mechanical entropy and the second law.
For a quantum state undergoing unitary Schrödinger time evolution, the von Neumann entropy is constant. Yet the second law of thermodynamics, and our experience, show that entropy increases with time. Ingarden introduced the quantum operator entropy, which is the Shannon entropy of the probability distribution for the eigenvalues of a Hermitian operator [R. S. Ingarden, Quantum information theory, Rep. Math. Phys. 10, 43 (1976)RMHPBE0034-487710.1016/0034-4877(76)90005-7]. These entropies characterize the missing information about a particular observable inherent in the quantum state itself. The von Neumann entropy is the quantum operator entropy for the case when the operator is the density matrix. We examine pure state unitary evolution in a simple model system composed of a set of highly interconnected topologically disordered states and a time-independent Hamiltonian. An initially confined state is subject to free expansion into available states. The time development is completely reversible with no loss of quantum information and no course graining is applied. The positional entropy increases in time in a way that is consistent with both the classical statistical mechanical entropy and the second law.
The second law of thermodynamics for adiabatic operations -- constraints on state transitions in closed systems under external control -- is one of the fundamental principles of thermodynamics. On the other hand, it is recently established that even pure quantum states can represent thermal equilibrium. However, pure quantum states do not satisfy the second law in that they are not passive, i.e., work can be extracted from them if arbitrary unitary operations are allowed. It therefore remains unresolved how quantum mechanics can be reconciled with thermodynamics. Here, based on our key quantum-mechanical notions of thermal equilibrium and adiabatic operations, we address the emergence of the second law for adiabatic operations in the thermodynamics limit. We first introduce infinite-observable macroscopic thermal equilibrium (iMATE); a quantum state, including pure states, is in iMATE if the expectation values of all additive observables agree with their equilibrium values. We also introduce a macroscopic operation as unitary evolution generated by a time-dependent additive Hamiltonian, which is regarded as corresponding to adiabatic operations. Employing these concepts, we show that no extensive work can be extracted from any quantum state in iMATE through any macroscopic operations. Furthermore, we introduce a quantum-mechanical form of entropy density such that it agrees with thermodynamic entropy density for any quantum state in iMATE. We then prove that for any initial state in iMATE, this entropy density cannot be decreased by any macroscopic operations, followed by a time-independent relaxation process. Our theory thus proves two different forms of the second law, by adopting macroscopically reasonable classes of observables, equilibrium states, and operations. We also discuss the time scales of macroscopic operations in these results.