We numerically investigate quantum quenches of a nonintegrable hard-core Bose-Hubbard model to test the accuracy of the microcanonical ensemble in small isolated quantum systems. We show that, in a certain range of system size, the accuracy increases with the dimension of the Hilbert space $D$ as $1/D$. We ascribe this rapid improvement to the absence of correlations between many-body energy eigenstates as well as to the eigenstate thermalization. Outside of that range, the accuracy is found to scale as $1/\sqrt{D}$ and improves algebraically with the system size.
A simple model of particle creation and annihilation in an isolated assembly of particles with conserved energy and fixed volume, the Cell Model, is formulated. With increasing time, particle number distribution, obtained by averaging over many systems, approaches a time-independent, steady state distribution. Dependence of the steady state distribution on creation and annihilation conditional reaction probabilities is studied. The results obtained for the steady state are compared with predictions of statistical mechanics within the microcanonical ensemble. In general, the predictions of both…
For a macroscopic, isolated quantum system in an unknown pure state, the expectation value of any given observable is shown to hardly deviate from the ensemble average with extremely high probability under generic equilibrium and nonequilibrium conditions. Special care is devoted to the uncontrollable microscopic details of the system state. For a subsystem weakly coupled to a large heat bath, the canonical ensemble is recovered under much more general and realistic assumptions than those implicit in the usual microcanonical description of the composite system at equilibrium.
The recent experimental realization of exotic matter states in isolated quantum systems and the ensuing controversy about the existence of negative absolute temperatures demand a careful analysis of the conceptual foundations underlying microcanonical thermostatistics. Here, we provide a detailed comparison of the most commonly considered microcanonical entropy definitions, focussing specifically on whether they satisfy or violate the zeroth, first and second law of thermodynamics. Our analysis shows that, for a broad class of systems that includes all standard classical Hamiltonian systems, o…
We derive an upper bound on the difference between the long-time average and the microcanonical ensemble average of observables in isolated quantum systems. We propose, numerically verify, and analytically support a new hypothesis, eigenstate randomization hypothesis (ERH), which implies that in the energy eigenbasis the diagonal elements of observables fluctuate randomly. We show that ERH includes eigenstate thermalization hypothesis (ETH) and makes the aforementioned bound vanishingly small. Moreover, ERH is applicable to integrable systems for which ETH breaks down. We argue that the range …
We have studied needle shaped three-dimensional classical spin systems with purely dipolar interactions in the microcanonical ensemble, using both numerical simulations and analytical approximations. We have observed spontaneous magnetization for different finite cubic lattices. The transition from the paramagnetic to the ferromagnetic phase is shown to be first-order. For two lattice types we have observed magnetization flips in the phase transition region. In some cases, gaps in the accessible values of magnetization appear, a signature of the ergodicity breaking found for systems with long-…
We calculate exactly both the microcanonical and canonical thermodynamic functions (TDFs) for a one-dimensional model system with piecewise constant Lennard-Jones type pair interactions. In the case of an isolated $N$-particle system, the microcanonical TDFs exhibit (N-1) singular (non-analytic) microscopic phase transitions of the formal order N/2, separating N energetically different evaporation (dissociation) states. In a suitably designed evaporation experiment, these types of phase transitions should manifest themselves in the form of pressure and temperature oscillations, indicating cool…
A quantum mechanical explanation of the relaxation to equilibrium is shown for macroscopic systems for nonintegrable cases and numerically verified. The macroscopic system is initially in an equilibrium state, subsequently externally perturbed during a finite time, and then isolated for a sufficiently long time. We show a quantitative explanation that the initial microcanonical state typically reaches to a state whose expectation values are well-approximated by the average over another microcanonical ensemble.
Microcanonical description is characterized by the presence of an internal symmetry closely related with the dynamical origin of this ensemble: the reparametrization invariance. Such symmetry possibilities the development of a non Riemannian geometric formulation within the microcanonical description of an isolated system, which leads to an unexpected generalization of the Gibbs canonical ensemble and the classical fluctuation theory for the open systems (where the inverse temperature and the total energy E behave as complementary thermodynamical quantities), the improvement of Monte Carlo sim…
We present a derivation of the integral fluctuation theorem (IFT) for isolated quantum systems based on some natural assumptions on transition probabilities. Under these assumptions of "stiffness" and "smoothness" the IFT immediately follows for microcanonical and pure quantum states. We numerically check the IFT as well as the validity of our assumptions by analyzing two exemplary systems. We have been informed by T. Sagawa et al. that he and his co-workers found comparable numerical results and are preparing a corresponding paper, which should be available on the same day as the present text…
Descriptions of molecular systems usually refer to two distinct theoretical frameworks. On the one hand the quantum pure state, i.e. the wavefunction, of an isolated system which is determined to calculate molecular properties and to consider the time evolution according to the unitary Schrödinger equation. On the other hand a mixed state, i.e. a statistical density matrix, is the standard formalism to account for thermal equilibrium, as postulated in the microcanonical quantum statistics. In the present paper an alternative treatment relying on a statistical analysis of the possible wavefunct…
We develop a regularization of the quantum microcanonical ensemble, called a Gaussian ensemble, which can be used for derivation of the canonical ensemble from microcanonical principles. The derivation differs from the usual methods by giving an explanation for the, at the first sight unreasonable, effectiveness of the canonical ensemble when applied to certain small, isolated, systems. This method also allows a direct identification between the parameters of the microcanonical and the canonical ensemble and it yields simple indicators and rigorous bounds for the effectiveness of the approxima…
We propose a tensor network algorithm for the efficient sampling of quantum pure states belonging to a generalized microcanonical ensemble. The algorithm consists in an adaptation of the power method to a recently introduced ensemble of random matrix product states. The microcanonical ensemble that we consider is characterized by the fact that the participating energy eigenstates are not required to have identical statistical weight. To test the method we apply it to the Heisenberg model with an external magnetic field, and we find that the magnetization curves, due to the microcanonical const…
We consider isolated many-body quantum systems which do not thermalize, i.e., expectation values approach an (approximately) steady longtime limit which disagrees with the microcanonical prediction of equilibrium statistical mechanics. A general analytical theory is worked out for the typical temporal relaxation behavior in such cases. The main prerequisites are initial conditions which appreciably populate many energy levels and do not give rise to significant spatial inhomogeneities on macroscopic scales. The theory explains very well the experimental and numerical findings in a trapped-ion …
Microcanonical thermodynamics (MCTh) is contrasted to canonical thermodynamics (CTh). At phase transitions of 1.order the two ensembles are NOT equivalent even in the thermodynamic limit . Energy fluctuations do not vanish and phase separations are suppressed in CTh. A proper treatment of fluctuations is neccessary. MCTh allows to address even isolated small systems where phase transitions can be clearly classified into first order and continuous ones. The microcanonical caloric curve T(E) determines the transition temperature, latent heat AND surface entropy/tension. For systems of ca.1000 Na…
In a recent paper [Franzosi, Physica A {\bf 494}, 302 (2018)], we have suggested to use of the surface entropy, namely the logarithm of the area of a hypersurface of constant energy in the phase space, as an expression for the thermodynamic microcanonical entropy, in place of the standard definition usually known as Boltzmann entropy. In the present manuscript, we have tested the surface entropy on the Fermi-Pasta-Ulam model for which we have computed the caloric equations that derive from both the Boltzmann entropy and the surface entropy. The results achieved clearly show that in the case of…
General evaluation of the relaxation time to equilibrium is usually considered as difficult, since it would strongly depend on the model of interest. In this paper, we provide a generic initial relaxation time of the fidelity for the isolated large systems. The decay of the fidelity is a combination of the Lorentzian and a sinusoidal oscillation. We calculate the relaxation time of the Lorentzian envelop, and the period of the oscillation. Remarkably, these two time scales are the same order when the energy range of the microcanonical state is larger than the thermal fluctuation. Also, the pow…
We investigate the limiting cases of Tsallis statistics. The viewpoint adopted is not the standard information-theoretic one, where one derives the distribution from a given measure of information. Instead the mechanical approach recently proposed in [M. Campisi, G.B. Bagci, Phys. Lett. A (2006), doi:10.1016/j.physleta.2006.09.081], is adopted, where the distribution is given and one looks for the associated physical entropy. We show that, not only the canonical ensemble is recovered in the limit of $q$ tending to one, as one expects, but also the microcanonical ensemble is recovered in the li…
Generic ETH: Eigenstate Thermalization beyond the Microcanonical
The University of Texas at Austin（德克萨斯大学奥斯汀分校）；Pennsylvania State University（宾夕法尼亚州立大学）；Okinawa Institute of Science and Technology Graduate University（冲绳科学技术大学院大学）；Syracuse University（雪城大学）；Sarah Lawrence College（莎拉劳伦斯学院）
A diagonal entropy, which depends only on the diagonal elements of the system's density matrix in the energy representation, has been recently introduced as the proper definition of thermodynamic entropy in out-of-equilibrium quantum systems. We study this quantity after an interaction quench in lattice hard-core bosons and spinless fermions, and after a local chemical potential quench in a system of hard-core bosons in a superlattice potential. The former systems have a chaotic regime, where the diagonal entropy becomes equivalent to the equilibrium microcanonical entropy, coinciding with the…
In a recent paper [Vaikuntanathan and Jarzynski, Phys. Rev. E {\bf 83}, 061120 (2011), arXiv:1105.1744] a model was introduced whereby work could be extracted from a thermal bath by measuring the energy of a particle that was thermalized by the bath and manipulating the potential of the particle in the appropriate way, depending on the measurement outcome. If the extracted work is $W_1$ and the work $W_{\text{er}}$ needed to be dissipated in order to erase the measured information in accordance with Landauer's principle, it was shown that $W_1\leq W_{\text{er}}$ in accordance with the second l…
We propose a new approach to justify the use of the microcanonical ensemble for isolated macroscopic quantum systems. Since there are huge number of independent observables in a macroscopic system, we cannot see all of them. Actually what we observe can be written in a rather simple combination of local observables. Considering this limitation, we show that almost all states in a energy shell are practically indistinguishable from one another, and hence from the microcanonical ensemble. In particular, the expectation value of a macroscopic observable is very close to its microcanonical ensembl…
The eigenstate thermalization hypothesis (ETH) postulates that the energy eigenstates of an isolated many-body system are thermal, i.e., each of them already yields practically the same expectation values as the microcanonical ensemble at the same energy. Here, we review, compare, and extend some recent approaches to corroborate this hypothesis and discuss the implications for the system's equilibration and thermalization.
Based on the view that thermal equilibrium should be characterized through macroscopic observations, we develop a general theory about typicality of thermal equilibrium and the approach to thermal equilibrium in macroscopic quantum systems. We first formulate the notion that a pure state in an isolated quantum system represents thermal equilibrium. Then by assuming, or proving in certain classes of nontrivial models (including that of two bodies in thermal contact), large-deviation type bounds (which we call thermodynamic bounds) for the microcanonical ensemble, we prove that to represent ther…
Boltzmann's principle is used to select the "most probable" realization (macrostate) of an isolated or closed thermodynamic system, containing a small number of particles ($N \llsp \infty$), for both classical and quantum statistics. The inferred probability distributions provide the means to define intensive variables and construct thermodynamic relationships for small microcanonical systems, which do not satisfy the thermodynamic limit. This is of critical importance to nanoscience and quantum technology.
The Boltzmann-Gibbs probability distribution, seen as a statistical model, belongs to the exponential family. Recently, the latter concept has been generalized. The q-exponential family has been shown to be relevant for the statistical description of small isolated systems. Two main applications are reviewed: 1. The distribution of the momentum of a single particle is a q-Gaussian, the distribution of its velocity is a deformed Maxwellian; 2. The configurational density distribution belongs to the q-exponential family. The definition of the temperature of small isolated systems is discussed. I…
Time dynamics of isolated many-body quantum systems has long been an elusive subject. Very recently, however, meaningful experimental studies of the problem have finally become possible, stimulating theoretical interest as well. Progress in this field is perhaps most urgently needed in the foundations of quantum statistical mechanics. This is so because in generic isolated systems, one expects nonequilibrium dynamics on its own to result in thermalization: a relaxation to states where the values of macroscopic quantities are stationary, universal with respect to widely differing initial condit…
We consider conditions under which an isolated quantum system approaches a microcanonical equilibrium state. A key component is the eigenstate thermalisation hypothesis, which proposes that all energy eigenstates appear thermal. We introduce a weaker version of this requirement, applying only to the average distinguishability of eigenstates from the thermal state, and investigate its necessity and sufficiency for thermalisation.
An isolated quantum system is considered, prepared in a nonequilibrium initial state. In order to uniquely define the system dynamics, one has to construct a representative statistical ensemble. From the principle of least action it follows that the role of the evolution generator is played by a grand Hamiltonian, but not merely by its energy part. A theorem is proved expressing the commutators of field operators with operator products through variational derivatives of these products. A consequence of this theorem is the equivalence of the variational equations for field operators with the He…
We argue that a particle language provides a conceptually simple framework for the description of anomalous equilibration in isolated quantum systems. We address this paradigm in the context of integrable models, which are those with particles that are stable against decay. In particular, we demonstrate that a complete description of equilibrium ensembles for interacting integrable models requires a formulation built from the mode occupation numbers of the underlying particle content, mirroring the case of non-interacting particles. This yields an intuitive physical interpretation of generaliz…
A plausible mechanism of thermalization in isolated quantum systems is based on the strong version of the eigenstate thermalization hypothesis (ETH), which states that all the energy eigenstates in the microcanonical energy shell have thermal properties. We numerically investigate the ETH by focusing on the large deviation property, which directly evaluates the ratio of athermal energy eigenstates in the energy shell. As a consequence, we have systematically confirmed that the strong ETH is indeed true even for near-integrable systems, where we found that the finite-size scaling of the ratio o…
According to thermodynamics, the specific heat of Boltzmannian short-range interacting systems is a positive quantity. Less intuitive properties are instead displayed by systems characterized by long-range interactions. In that case, the sign of specific heat depends on the considered statistical ensemble: negative specific heat can be found in isolated systems, which are studied in the framework of the microcanonical ensemble; on the other hand, it is generally recognized that a positive specific heat should always be measured in systems in contact with a thermal bath, for which the canonical…
An expression is derived for calculating microcanonical-ensemble averages of the kinetic energies of atoms of different types in clusters isolated from the environment. This expression is a natural generalization of the solution to the problem of hard spheres with different masses to a system with a many-particle interatomic interaction potential. The dynamics of a C8H8 cubane is simulated numerically. The data on the numerical simulation confirm the validity of the results obtained.
The generalized Gibbs ensemble (GGE), which involves multiple conserved quantities other than the Hamiltonian, has served as the statistical-mechanical description of the long-time behavior for several isolated integrable quantum systems. The GGE may involve a noncommutative set of conserved quantities in view of the maximum entropy principle, and show that the GGE thus generalized (noncommutative GGE, NCGGE) gives a more qualitatively accurate description of the long-time behaviors than that of the conventional GGE. Providing a clear understanding of why the (NC)GGE well describes the long-ti…
In systems with long-range interactions, since energy is a non-additive quantity, ensemble inequivalence can arise: it is possible that different statistical ensembles lead to different equilibrium descriptions, even in the thermodynamic limit. The microcanonical ensemble should be considered the physically correct equilibrium distribution as long as the system is isolated. The canonical ensemble, on the other hand, can always be defined mathematically, but it is quite natural to wonder to which physical situations it does correspond. We show numerically and, in some cases, analytically, that …
Clustering of like-sign vortices in a planar bounded domain is known to occur at negative temperature, a phenomenon that Onsager demonstrated to be a consequence of bounded phase space. In a confined superfluid, quantized vortices can support such an ordered phase, provided they evolve as an almost isolated subsystem containing sufficient energy. A detailed theoretical understanding of the statistical mechanics of such states thus requires a microcanonical approach. Here we develop an analytical theory of the vortex clustering transition in a neutral system of quantum vortices confined to a tw…
We propose a Gaussian ensemble as a description of the long-time dynamics of isolated quantum integrable systems. Our approach extends the Generalized Gibbs Ensemble (GGE) by incorporating fluctuations of integrals of motion. It is asymptotically exact in the classical limit irrespective of the system size and, under appropriate conditions, in the thermodynamic limit irrespective of the value of Planck's constant. Moreover, it captures quantum corrections near the classical limit, finite size corrections near the thermodynamic limit, and is valid in the presence of non-local interactions. The …
Thermalization in the mixed-field Ising model: An occupation number perspective
University of Connecticut（康涅狄格大学）；Università Cattolica（天主教大学）；Istituto Nazionale di Fisica Nucleare, Sezione di Milano（意大利国家核物理研究所，米兰分部）；Benemérita Universidad Autónoma de Puebla（普埃布拉自治优秀大学）；Michigan State University（密歇根州立大学）
Macroscopic thermalization by unitary time evolution in the weakly perturbed two-dimensional Ising model --- An application of the Roos-Sugimoto-Teufel-Tumulka-Vogel theory
Department of Physics, Gakushuin University（学习院大学物理系）
The yardstick of new first-principles approaches to key points on reaction paths at metal surfaces is chemical accuracy compared to reliable experiment. By this we mean that such values as the activation barrier are required to within 1 kcal/mol. Quantum Monte Carlo (QMC) is a promising (albeit lengthy) first-principles method for this and we are now beyond the dawn of QMC benchmarks for these systems, since hydrogen dissociation on Cu(111) has been studied with quite adequate accuracy in two improving QMC studies \cite{hog0, kdd2}. Pt and Cu require the use of pseudo-potentials in these calcu…
