Hilbert's sixth problem placed probability and mechanics at the center of the axiomatization of physics. It asks how irreversible statistical probability and thermodynamics can follow from the reversible, deterministic dynamics of a system. Building on an exact open quantum system theory developed in the past two decades, we construct a dynamical route from the reversible quantum dynamics to reduced statistics. For quadratic bosonic and fermionic systems bilinearly coupled to arbitrary environments, we derive the exact reduced density operator determined completely by a dissipative propagator u and a fluctuation correlation function v of the system. For continuous spectral densities with no bound-state pole, u vanishes in the long-time limit, information about the system initial states is lost completely, and the reduced density operator of systems approaches a thermal Gibbs state. Gapped spectral densities with localized bound states instead preserve long-time memory and prevent thermalization. We then remove the usual assumption of an initially thermal, mixed environment, start from a product of pure states for the system and environment, unitary evolution first generates system-environment entanglement and a periodic quasi-Gibbs reduced state for a finite environment. When the number of environmental degrees of freedom tends to infinity, the spectrum becomes continuous, the recurrence disappears, the exact reduced density operator converges to a thermal Gibbs state. The total entropy remains zero, whereas the system entropy becomes entanglement entropy and reaches its maximum. Probability is therefore not an additional random postulate imposed on unitary dynamics, it is the objective statistical structure of an open system in a composite. These results provide an exact, testable dynamical solution of the determinism to statistics.
Comments
10 pages, updated version corrects some typos, adds a paragraph on transport dynamics, makes the dynamical chain clearer: reversibility $\to$ internal causality breaking $\to$ entanglement $\to$ irreversibility $\to$ probability $\to$ thermalization
Hilbert's sixth problem placed probability and mechanics at the center of the axiomatization of physics. It asks how irreversible statistical probability and thermodynamics can follow from the reversible, deterministic dynamics of a system. Building on an exact open quantum system theory developed in the past two decades, we construct a dynamical route from the reversible quantum dynamics to reduced statistics. For quadratic bosonic and fermionic systems bilinearly coupled to arbitrary environments, we derive the exact reduced density operator determined completely by a dissipative propagator u and a fluctuation correlation function v of the system. For continuous spectral densities with no bound-state pole, u vanishes in the long-time limit, information about the system initial states is lost completely, and the reduced density operator of systems approaches a thermal Gibbs state. Gapped spectral densities with localized bound states instead preserve long-time memory and prevent thermalization. We then remove the usual assumption of an initially thermal, mixed environment, start from a product of pure states for the system and environment, unitary evolution first generates system-environment entanglement and a periodic quasi-Gibbs reduced state for a finite environment. When the number of environmental degrees of freedom tends to infinity, the spectrum becomes continuous, the recurrence disappears, the exact reduced density operator converges to a thermal Gibbs state. The total entropy remains zero, whereas the system entropy becomes entanglement entropy and reaches its maximum. Probability is therefore not an additional random postulate imposed on unitary dynamics, it is the objective statistical structure of an open system in a composite. These results provide an exact, testable dynamical solution of the determinism to statistics.
Recently, the possibility of investigating single molecule, or single spin observables, as well as the necessity of a better understanding of the mechanisms underlying quantum dynamics in order to obtain nanoscale devices and nanostructered materials suitable for quantum computing tasks, have revived the interest in foundational aspects of quantum statistical mechanics. This thesis aims to give a contribution to this field by re-considering the statistical characterization of a quantum system at the light of some paradigmatic changes in our understanding of quantum theory which have taken place in the last two decades. In particular the impressive development of quantum information theory has changed the perceptions of quantum entanglement: for a long time it has been considered a somewhat paradoxical property of the matter at the atomic scale, but now it is regarded as an essential and ubiquitous phenomenon whose consequences are affecting the very macroscopic world that we experience. Still the decoherence program has brought out the importance of considering a quantum system together with its environment in order to clarify some key aspects of quantum dynamics. Thus, we start from the idea that quantum correlations are ubiquitous and somewhat uncontrollable in systems with many degrees of freedom which are typically considered in statistical mechanics. As a consequence we assume the standpoint that quantum statistical mechanics has not to be based on the underlying idea of a collection of many, independent quantum systems but rather it has to emerge at the level of a global wavefunction (pure state) which describes the system as well as its environment as a whole. In order to investigate the consequences of these assumptions we study the equilibrium distribution of an isolated quantum system. This is defined, in analogy with the ergodic foundations of classical statistical mechanics, on the basis of the time evolution of the quantum state. Then, we study the emergence of thermodynamic properties in a quantum system by studying the probability distribution of some function of interests, as the entropy and the equilibrium state of a subsystem, on Ensembles of Pure States. Such a probability distribution is derived from the geometry of the Hilbert space, and the theoretical tools suitable for its characterization are developed. On the one hand we perform a numerical sampling of the ensemble distributions by employing Monte Carlo techniques, on the other hand simpler analytical approximation of the geometrical distributions are derived by means of a maximum entropy principle. Model systems composed of an ensemble of spins are chosen to illustrate the salient features which emerge from the developed theoretical framework: the main point is that the Ensemble Distributions of “thermodynamic observables” (entropy or equilibrium state of a subsystem) are sharply peaked around a typical value. From the analysis it emerges that each of the overwhelming majority of the wavefunctions which has appreciable weight in the considered ensemble, is characterized by the same value of the “macroscopic” functions. This is a striking evidence of the “typicality” of these properties. In the essence, our impossibility to know the state of the system in detail does not matter, just for the remarkable fact that almost all quantum states behave essentially in the same way. By virtue of this typicality the study of the behaviour of the typical values of the thermodynamic function become meaningful. Notably, under certain conditions, one recovers the results of standard statistical mechanics, that is, the equilibrium average of the state of a subsystem can be cast in the Boltzmann canonical form at the temperature given by the usual thermodynamical relation . In the second part of the thesis we consider the dynamical aspects of the equilibrium state of a subsystem interacting with its environment. The fluctuations around the equilibrium average critically depends on the entanglement between the system and the environment and on the form of the interaction Hamiltonian. The connection between the dynamics of the fluctuations of an observable at the equilibrium and the relaxation toward the equilibrium from a “non typical” initial value is also investigated with the aid of simple model systems. The study presented in this thesis was partly motivated by a critical analysis of the statistical methods available for the theoretical modelling of magnetic resonance experiments. One of these, the Stochastic Liouville Equation, has been employed in a work completed during the first year of my Ph.D. program in order to interpret some feature of a two dimensional electron spin resonance experiment, [Fresch B., Frezzato D., Moro G. J., Kothe G., Freed J. H.; J. Phys. Chem. B., 110, 24238, (2006)].
Despite early developments on the foundations of quantum mechanics concern the wave function, quantum statistics has been developed with the density matrix formalism, leading to very important results in explaining molecular observations. Only recently, several authors argued a new interpretation by focusing on the wave function representing the quantum state of an isolated system, showing how a single wave function can exhibit statistical properties and generate the same results expected in the standard quantum statistical framework. Starting from these results, investigation on the foundations of quantum statistical mechanics has gained recently a renewed interest. As a matter of fact, the possibility of studying single molecule properties as well as the need of a better understanding of the effect of quantum dynamics, in order to develop new nanoscaled materials suitable to quantum computing tasks, have opened new intriguing questions leading to quantum statistical approaches far from being well understood and accepted. In this framework the behaviour of a single realization of quantum systems has gained a central role in the description of molecular systems. Furthermore, in recent years, an increasing number of studies has been presented on quantum dynamics through the numerical solution of the Schrödinger equation for systems of interacting components. These studies demonstrates that Quantum Dynamics Simulations could be a practicable route. In order to study phenomena such as dissipation, relaxation and thermalization, the focus has to be moved from isolated molecules to modular systems made of mutual interacting components, with model Hamiltonians possessing a sufficiently low dimensional representation. An important issue concerns the rules to be employed for the choice of the initial quantum state for the simulation of isolated systems. As long as one considers molecular degrees of freedom interacting with a (model) environment, there are no reasons to select a particular quantum state for the overall system and, therefore, a random choice has to be performed amongst a well defined statistical ensemble of pure states. Furthermore, one would like to operate a choice assuring that the simulation of the system is in a well defined thermal state with given temperature. This necessarily calls for a statistical description like for classical systems. A useful parametrization of the wave function will be presented in order to highlight the most appropriate variable for the statistical analysis. In particular some of them, called phases, retain all the dynamical information whereas the others, called populations, are the constants of motion. The latter, in particular are very important because they describe the equilibrium properties strictly related to the thermodynamic description. Since the dynamics of wave function does not supply any information about populations, the definition of a probability distribution on these variables is required. Different probability distributions on populations have been proposed, only on the bases of reasonable assumptions and they validation has been performed only with a posteriori considerations. In particular Fresch and Moro have demonstrated how the agreement with thermodynamics can be employed to discriminate different probability distributions on pure states. This had led the uniform ensembles to be, up to now, the most self-consistent models for quantum pure states. However, in this thesis I will highlight a drawback of the uniform distribution ensemble that can be described as follow: if we bring into contact two systems, even through a perturbative interaction, we are not able to describe the equilibrium properties after the interaction within the uniform distribution statistics, since the uniform character is lost. It represents a severe shortcoming of the statistical ensemble from a methodological point of view, since closed systems can be always considered as the result of interaction among previously isolated systems. On the other hand this drawback introduces a further requirement of a different nature that can be used for the definition of a new statistical ensemble. In this work I intend to find and characterize a statistical ensemble for populations that overcomes the drawbacks of the uniform distribution of pure states. The invariance of the thermal state in the coupling of identical systems will be used as a guideline in the definition af a new probability distribution on populations. Such an ensemble for pure states, called Thermalization Resilient Ensemble, provides a convenient framework for treating the interactions between quantum systems, as long as the structure of the statistical distribution is preserved and the identification of thermodynamic properties is assured. In perspective it should be the privileged statistical ensemble to implement Quantum Dynamics Simulations. Once the average properties of the Thermalization Resilient Ensemble have been introduced, I will obtain a probability distribution on pure states with the use of a geometrical analysis on the Hilbert space. The surface elements of an ellipsoidal manifold will be related to the probability density on populations. As a matter of fact the explicit form of the probability distribution is a prerequisite in order to perform Quantum Dynamical Simulations. However the results obtained through the geometrical analysis cannot be easily extended to systems with unbounded energy spectrum and an alternative strategy has been developed. A scaling algorithm on the basis of the uniform statistical ensemble will be described and this allows a well defined sampling of a probability distribution with desired averages. In this framework I demonstrate the emergence of thermodynamic behavior in the limit of macroscopic systems. In the last part of the thesis I consider the dynamical features of the thermalization experiment. Two identical systems, initially at different temperature, will be brought in interaction and the analysis of the final equilibrium state will be performed for two different generic forms of the interaction Hamiltonian, highlighting how the statistical approach can be very useful in the definition of the equilibrium in complex quantum systems.
Quantum mechanics is widely recognised as being incomplete. It is not consistent with the second law of thermodynamics and does not provide a scientifically credible physical account of the measurement process, the means by which coherence is broken and classically observable states are recorded. This has led to many ad hoc assumptions being used to account for various properties of quantum systems, among which is the coherence time of quantum devices that determines their ability to perform computations. Here, we show that all these properties can be accommodated naturally and consistently in the context of mixing quantum systems which exhibit continuous spectra, as arises in the thermodynamic limit in quantum statistical mechanics and quantum gravity. In particular, for isolated systems we show that the time-reversal symmetry associated with unitary time evolution of the quantum state gives rise to time-symmetry breaking and a semi-group evolution which attains thermodynamic equilibrium at long times. Moreover, the emergence of this non-unitary time-asymmetry leads to microcanonical equilibrium states in which all quantum coherence is lost and is accompanied by the transformation of pure states into mixtures, leading in turn to an increase in entropy. Inclusion of a macroscopic measurement apparatus shows how the outcome of a measurement corresponds to the von Neumann projection postulate, arising with probabilities in conformance with the Born rule. The mathematical structure of the theory which applies to quantum systems with continuous spectra is closely analogous to the classical ergodic theory of dynamical systems and the conditions under which they attain equilibrium states.
What is the physical significance of entropy? What is the physical origin of irreversibility? Do entropy and irreversibility exist only for complex and macroscopic systems? The bulk of the physics community accepts and teaches that all these fundamental questions are rationalized within statistical mechanics. Indeed, for everyday laboratory physics, the mathematical formalism of statistical mechanics (canonical and grandcanonica1, Boltzmann, Bose-Einstein and Fermi-Dirac distributions) allows a successful description of the thermodynamic equilibrium properties of matter, including entropy values. But an ever growing handful of physicists (Schrodinger among the first) have realized that, even in its explanation of the meaning of entropy, statistical mechanics is impaired by ambiguities and logical inconsistencies. They have started to search for a better theory to eliminate these stumbling blocks while maintaining the mathematical formalism that has been so successful in so many applications. This handful of upstreamers must not be confused with the many schools of physicists that have thrived on the more renowned incompleteness of statistical mechanics, namely, the lack of a quantitative (and the weakness of the qualitative) explanation of the origin of irreversibility. In these studies the thrust is provided by the discovery that the macroscopic dynamics of certain complex systems may be modeled using a few-degrees-of-freedom nonlinear Hamiltonian with singularities that give rise to bifurcations and chaotic behavior. These results have generated successful ways to describe irreversible behavior, but their link to the origin of irreversibility is still only heuristic (what is the connection between the nonlinear model Hamiltonian and the true full Hamiitonian?) and does not provide yet a rigorous resolution of the century-old paradox of the conflict between the irreversibiiity of macroscopic behavior, and the reversibility of the laws of mechanics. To resolve both the problem of the meaning of entropy and that of the origin of irreversibility we have built entropy and irreversibility into the laws of mechanics. The result is a theory that we call quantum thermodynamics that has all the necessary properties to combine mechanics and thermodynamics uniting all the successful results of both theories, eliminating the logical inconsistencies of statistical mechanics and the paradox on irreversibiiity, and providing an entirely new perspective on the microscopic origin of irreversibility, nonlinearity and therefore chaotic behavior. The mathematical formalism of quantum thermodynamics differs from that of statistical mechanics mainly in the equation of motion which is nonlinear but has solutions identical to those of the Schrodinger equation for all the states for which statistical mechanics reduces to quantum mechanics. The physical meaning of the formalism of quantum thermodynamics differs more drastically from that of statistical mechanics. The significance of the state operator of quantum thermodynamics is entirely different from that of the density operator of statistical mechanics, even though the two are mathematically equivalent. Indeed they obey different equations of motion. In particular, quantum thermodynamics is concerned only with those systems for which quantum mechanics would describe the states with vectors in Hilbert space or, equivalently, projection operators. Using a well known jargon, we can say that quantum thermodynamics like quantum mechanics is concerned only with pure quantum states. However, it postulates that the set of pure quantum states of a system is much broader than contemplated by quantum mechanics. Pure quantum states must be described by operators defined by all the features of projection operators except the condition of idempotence. As a result, an operator that within statistical mechanics would describe a mixed quantum state (that is, the average state of a statistical mixture of identical systems in different pure quantum states) in quantum thermodynamics describes a pure quantum state, a state that neither quantum mechanics non statistical mechanics would contemplate. Conceptually, the increased richness of pure quantum states is a new revolutionary postulate of quantum physics. But from the point of view of the statistical mechanics practitioners the new theory is not as traumatic as it seems. Whenever one uses a nonidempotent density operator to describe a thermodynamic equilibrium state one simply has to reinterpret it as one of the new pure quantum states. One even saves the usual ad hoc arguments on thermal baths and reservoirs that are usually required in statistical mechanics to justify the use of a nonidempotent density operator to describe the state of a system. In this paper we discuss the background and formalism of quantum thermodynamics including its nonlinear equation of motion and the main general results. Our objective is to show in a not-too-technical manner that this theory provides indeed a complete and coherent resolution of the century-old dilemma on the meaning of entropy and the origin of irreversibility. As a byproduct, we discuss a long set of criteria that a theory should meet in order to afford the same claim.
The reduced density matrix that characterises the state of an open quantum system is a projection from the full density matrix of the quantum system and its environment, and there are many full density matrices consistent with a given reduced version. Without a specification of relevant details of the environment, the time evolution of a reduced density matrix is therefore typically unpredictable, even if the dynamics of the full density matrix are deterministic. With this in mind, we investigate a two-level open quantum system using a framework of quantum state diffusion. We consider the pseudorandom evolution of its reduced density matrix when subjected to an environment-driven process that performs a continuous quantum measurement of a system observable, invoking dynamics that asymptotically send the system to one of the relevant eigenstates. The unpredictability is characterised by a stochastic entropy production, the average of which corresponds to an increase in the subjective uncertainty of the quantum state adopted by the system and environment, given the underspecified dynamics. This differs from a change in von Neumann entropy, and can continue indefinitely as the system is guided towards an eigenstate. As one would expect, the simultaneous measurement of two non-commuting observables within the same framework does not send the system to an eigenstate. Instead, the probability density function describing the reduced density matrix of the system becomes stationary over a continuum of pure states, a situation characterised by zero further stochastic entropy production. Transitions between such stationary states, brought about by changes in the relative strengths of the two measurement processes, give rise to finite positive mean stochastic entropy production. The framework investigated can offer useful perspectives on both the dynamics and irreversible thermodynamics of measurement in quantum systems.
Quantum physics, despite its intrinsically probabilistic nature, lacks a definition of entropy fully accounting for the randomness of a quantum state. For example, von Neumann entropy quantifies only the incomplete specification of a quantum state and does not quantify the probabilistic distribution of its observables; it trivially vanishes for pure quantum states. We propose a quantum entropy that quantifies the randomness of a pure quantum state via a conjugate pair of observables/operators forming the quantum phase space. The entropy is dimensionless, it is a relativistic scalar, it is invariant under canonical transformations and under CPT transformations, and its minimum has been established by the entropic uncertainty principle. We expand the entropy to also include mixed states. We show that the entropy is monotonically increasing during a time evolution of coherent states under a Dirac Hamiltonian. However, in a mathematical scenario, when two fermions come closer to each other, each evolving as a coherent state, the total system's entropy oscillates due to the increasing spatial entanglement. We hypothesize an entropy law governing physical systems whereby the entropy of a closed system never decreases, implying a time arrow for particle physics. We then explore the possibility that as the oscillations of the entropy must by the law be barred in quantum physics, potential entropy oscillations trigger annihilation and creation of particles.