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arXiv:2210.02380 · Physical review. E

Entropy and temperature in finite isolated quantum systems

Phillip C. Burke, Masudul Haque

Published Mar 16, 2023• 11 citations
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Abstract

We investigate how the temperature calculated from the microcanonical entropy compares with the canonical temperature for finite isolated quantum systems. We concentrate on systems with sizes that make them accessible to numerical exact diagonalization. We thus characterize the deviations from ensemble equivalence at finite sizes. We describe multiple ways to compute the microcanonical entropy and present numerical results for the entropy and temperature computed in these various ways. We show that using an energy window whose width has a particular energy dependence results in a temperature with minimal deviations from the canonical temperature.

DOI
10.1103/physreve.107.034125

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We investigate how the temperature calculated from the microcanonical entropy compares with the canonical temperature for finite isolated quantum systems. We concentrate on systems with sizes that make them accessible to numerical exact diagonalization. We thus characterize the deviations from ensemble equivalence at finite sizes. We describe multiple ways to compute the microcanonical entropy and present numerical results for the entropy and temperature computed in these various ways. We show that using an energy window whose width has a particular energy dependence results in a temperature with minimal deviations from the canonical temperature.
In the study of thermalization in finite isolated quantum systems, an inescapable issue is the definition of temperature. We examine and compare different possible ways of assigning temperatures to energies or equivalently to eigenstates in such systems. A commonly used assignment of temperature in the context of thermalization is based on the canonical energy-temperature relationship, which depends only on energy eigenvalues and not on the structure of eigenstates. For eigenstates, we consider defining temperature by minimizing the distance between (full or reduced) eigenstate density matrices and canonical density matrices. We show that for full eigenstates, the minimizing temperature depends on the distance measure chosen and matches the canonical temperature for the trace distance; however, the two matrices are not close. With reduced density matrices, the minimizing temperature has fluctuations that scale with subsystem and system size but appears to be independent of distance measure. In particular limits, the two matrices become equivalent while the temperature tends to the canonical temperature.
It is common knowledge that the microcanonical, canonical, and grand canonical ensembles are equivalent in thermodynamically large systems. Here, we study finite-size effects in the latter two ensembles. We show that contrary to naive expectations, finite-size errors are exponentially small in grand canonical ensemble calculations for translationally invariant systems in phases without long range order at finite temperature. Open boundary conditions and canonical ensemble calculations suffer from finite-size errors that scale as the inverse length scale of the system. We further show that finite-size effects are generally smallest in numerical linked cluster expansions. Our conclusions are supported by analytical and numerical analyses of classical and quantum systems.
We investigate the thermodynamic properties of a bosonic Josephson junction in the full quantum approach and, in particular, we concentrate in studying the thermal averages of one- and two-body properties below and above the transition from delocalized to self-trapped regimes. This temperature dependence is determined by using the fact that at equilibrium the microcanonical and canonical ensembles should be equivalent. To establish the robustness of the equilibrium state, we first study a one body property and show numerically that any arbitrary state localized in energy, when evolved, reaches a stationary or equilibrium state. Comparison among averages of one- and two-body properties in the microcanonical and canonical ensembles reveals discrepances, thus leading to non-equivalence among these ensembles. Such averages differences can be attributed to the fact that the Hilbert space of the system scales as its size N, and consequently, the entropy does not scale as N. We further find as a natural consequence of studying the finite bosonic Josephson junction in the two-mode Bose Hubbard context, that positive and negative temperatures are obtained. This result can be generalized for any finite optical lattice.
The infinite-volume limit of thermodynamic functions calculated in the quantum microcanonical ensemble is shown to exist for a fairly wide class of spin systems and quantum gases. The entropy is set equal to the logarithm of the number of eigenstates in an energy interval which increases linearly with the size of the system, but is otherwise arbitrary. The limiting entropy per unit volume agrees with that calculated in the canonical formalism, and possesses certain convexity properties required for thermodynamic stability. A precise criterion, in terms of the energy spectra of large systems, is given for determining the limit of the thermodynamic entropy as the temperature approaches zero. This is not determined by the degeneracy of the ground state, contrary to the discussion of the ``third law of thermodynamics'' found in some textbooks.
It is common knowledge that the microcanonical, canonical, and grand-canonical ensembles are equivalent in thermodynamically large systems. Here, we study finite-size effects in the latter two ensembles. We show that contrary to naive expectations, finite-size errors are exponentially small in grand canonical ensemble calculations of translationally invariant systems in unordered phases at finite temperature. Open boundary conditions and canonical ensemble calculations suffer from finite-size errors that are only polynomially small in the system size. We further show that finite-size effects are generally smallest in numerical linked cluster expansions. Our conclusions are supported by analytical and numerical analyses of classical and quantum systems.
We generalize the microcanonical algorithm developed by Creutz et al. (1986), and make a detailed comparison with the exact solution in the case of a two-dimensional Ising model at finite volume. We present a new numerical method to compute the temperature in the microcanonical ensemble. This allows us to define a `thermalization` criterion to estimate the point where the differences between canonical and microcanonical results are the smallest. This criterion is shown to work well in the case of the two-dimensional Ising system.