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arXiv:2501.00832

Thermodynamic work and heat for a quantum process: Approach by Hamiltonian decomposition

Tao Zhou, Pu, Jiangyang, Xiaohua Wu

Published Jan 1, 2025• 1 citation
arXivHTMLPDF

Abstract

The separation of internal energy into heat and work in quantum thermodynamics is a controversial issue for a long time, and we revisit and solve this problem in this work. It is shown that the Hamiltonian plays dual roles for a quantum system, and by decomposing the interaction Hamiltonian between system and environment accordingly, an ``effective Hamiltonian" for an open quantum system can be proposed. The explicit expression of the effective Hamiltonian is obtained systematically, and as a consequence, the internal energy of an open quantum system can be well defined, leading to the reasonable definitions of work and heat for a general quantum process.

DOI
10.48550/arxiv.2501.00832

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The separation of internal energy into heat and work in quantum thermodynamics is a controversial issue for a long time, and we revisit and solve this problem in this work. It is shown that the Hamiltonian plays dual roles for a quantum system, and by decomposing the interaction Hamiltonian between system and environment accordingly, an ``effective Hamiltonian" for an open quantum system can be proposed. The explicit expression of the effective Hamiltonian is obtained systematically, and as a consequence, the internal energy of an open quantum system can be well defined, leading to the reasonable definitions of work and heat for a general quantum process.
The question of with what we associate work and heat in a quantum thermodynamic process has been extensively discussed, mostly for systems with time-dependent Hamiltonians. In this paper, we aim to investigate the energy exchanged between two quantum systems through interaction where the Hamiltonian of the system is time-independent. An entropy-based re-definitions of heat and work are presented for these quantum thermodynamic systems therefore an entropy-based formalism of both the first and the second laws of thermodynamics are introduced. We will use the genuine reasoning based on which Clausius originally defined work and heat. The change in the energy which is accompanied by a change in the entropy is identified as heat, while any change in the energy which does not lead to a change in the entropy is known as work. It will be seen that quantum coherence does not allow all the energy exchanged between two quantum systems to be only of the heat form. Several examples will also be discussed. Finally, we will examine irreversibility from our entropy-based formalism of quantum thermodynamics.
Given the evolution of an arbitrary open quantum system, we formulate a general and unambiguous method to separate the internal energy change of the system into an entropy-related contribution and a part causing no entropy change, identified as heat and work, respectively. We also demonstrate that heat and work admit geometric and dynamical descriptions by developing a universal dynamical equation for the given trajectory of the system. The dissipative and coherent parts of this equation contribute exclusively to heat and work, where the specific role of a work contribution from a counterdiabatic drive is underlined. Next we define an expression for the irreversible entropy production of the system which does not have explicit dependence on the properties of the ambient environment; rather, it depends on a set of the system's observables excluding its Hamiltonian and is independent of internal energy change. We illustrate our results with three examples.
Considering an entropy-based division of energy transferred into heat and work, we develop an alternative theoretical framework for the thermodynamic analysis of two-level systems. When comparing these results with those obtained using the standard definitions of these quantities, we observe the appearance of a different term of work, which represents the energy cost of rotating the Bloch vector in the presence of the external field that defines the local Hamiltonian. Additionally, we obtain explicit expressions for the temperature, the heat capacity, and the internal entropy production of the system in both paradigms. In order to illustrate our findings we study, from both perspectives, matter-radiation interaction processes for two different systems.
A consistent theory of non-equilibrium thermodynamics for Markovian open quantum systems has been developed in the late seventies in analogy with Classical Irreversible Thermodynamics. The time-evolution of these open systems is usually described by means of effective master equations in Lindblad form, that turn out to be reliable when there is a separation of time-scales between system and environment, such that memory effects are negligible and the so-called Markovian approximation is justified. In this framework, the variations of energy and entropy in the system are consistently described, distinguishing between heat and work contributions and providing a statement of the second law of thermodynamics as positivity of the entropy production.\nHowever, there is empirical evidence that many physical systems like photosynthetic complexes,\nopto-mechanical resonators and superconducting qubits, just to mention a few, experience more general non-Markovian dynamics. The formulation of the laws of thermodynamics in a non-Markovian setting is matter of current research and represents the main topic of the present work. As a first step, we show that the entropy production defined as in the Markovian case can be negative for a class of non-Markovian dynamics. We argue that this outcome should not be interpreted as a violation of the second law of thermodynamics because the environment must be explicitly taken into account in the balance of entropy in the non-Markovian setting. In order to justify this claim we adopt a more general point of view, studying a closed bipartite quantum system, such that each of the two subsystems plays the role of a finite environment out of equilibrium for the other one. We concentrate on the balance of energy first and construct an effective Hamiltonian for each subsystem using physically reasonable requirements; then we define heat and work as in the standard Markovian treatment, with the effective Hamiltonian replacing the free Hamiltonian. It turns out that, in our framework, the work power is perfectly balanced between subsystems, while the correlations can store a part of energy locally inaccessible and exchange it with both subsystems in the form of heat.\nConcerning the balance of entropy, a quite general formulation of the second law of thermodynamics can be given as follows: under the assumption of a factorized initial state for the compound system, the sum of the total variations of the entropies in the two subsystems is always nonnegative. We show with an explicit example that this general formulation does not correspond to the statement presented in the framework of Markovian master equations, which should not be considered a priori the second law of thermodynamics.\nIn the last part of the thesis we concentrate of the so-called fluctuation relations, that are results extending the thermodynamic formalism beyond the behavior of average quantities. After reviewing the main theoretical outcomes, such as the Jarzynski equality and the Crooks fluctuation theorem, we describe a proposal to access experimentally the work performed on an ensemble of diatomic molecules by a time-dependent electric field coupled with their vibrational degree of freedom. This procedure could then be used to test the quantum Jarzynski equality. With respect to the results so far appeared in the literature, in which the left-hand side of the equality is inferred from an experiment and the right-hand side is computed according to a model, in our proposed setting we should be able to estimate from the experiment both the left-hand side and the right-hand side of the equality, independently.
In this paper, unambiguous redefinitions of heat and work are presented for quantum thermodynamic systems. We will use genuine reasoning based on which Clausius originally defined work and heat in establishing thermodynamics. The change in the energy which is accompanied by a change in the entropy is identified as heat, while any change in the energy which does not lead to a change in the entropy is known as work. It will be seen that quantum coherence does not allow all the energy exchanged between two quantum systems to be only of the heat form. Several examples will also be discussed. Finally, it will be shown that these refined definitions will strongly affect the entropy production of quantum thermodynamic processes giving new insight into the irreversibility of quantum processes.
Energy is often partitioned into heat and work by two independent paths corresponding to the change in the eigenenergies or the probability distributions of a quantum system. The discrepancies of the heat and work for various quantum thermodynamic processes have not been well characterized in literature. Here we show how the work in quantum machines is differentially related to the isochoric, isothermal, and adiabatic processes. We prove that the energy exchanges during the quantum isochoric and isothermal processes are simply depending on the change in the eigenenergies or the probability distributions. However, for a time-dependent system in a non-adiabatic quantum evolution, the transitions between the different quantum states representing the quantum coherence can affect the essential thermodynamic properties, and thus the general definitions of the heat and work should be clarified with respect to the microscopic generic time-dependent system. By integrating the coherence effects in the exactly-solvable dynamics of quantum-spin precession, the internal energy is rigorously transferred as the work in the thermodynamic adiabatic process. The present study demonstrates that the quantum adiabatic process is sufficient but not necessary for the thermodynamic adiabatic process.