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Quantum Pure States Statistics towards Quantum Dynamics Simulations

Maurizio Coden

Published Jan 1, 2016• 0 citations
OpenAlex

Abstract

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.

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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.
The project concerns the interplay among quantum mechanics, statistical mechanics and thermodynamics, in isolated quantum systems. The underlying goal is to improve our understanding of the concept of thermal equilibrium in quantum systems. First, I investigated the role played by observables and measurements in the emergence of thermal behaviour. This led to a new notion of thermal equilibrium which is specific for a given observable, rather than for the whole state of the system. The equilibrium picture that emerges is a generalization of statistical mechanics in which we are not interested in the state of the system but only in the outcome of the measurement process. I investigated how this picture relates to one of the most promising approaches for the emergence of thermal behaviour in isolated quantum systems: the Eigenstate Thermalization Hypothesis. Then, I applied the results to study some equilibrium properties of many-body localised systems. Despite the localization phenomenon, which prevents thermalization of subsystems, I was able to show that we can still use the predictions of statistical mechanics to describe the equilibrium of some observables. Moreover, the intuition developed in the process led me to propose an experimentally accessible way to unravel the interacting nature of many-body localised systems. Second, I exploited the "Concentration of Measure" phenomenon to study the macroscopic properties of the basis states of Loop Quantum Gravity. These techniques were previously used to explain why the thermal behaviour in quantum systems is such an ubiquitous phenomenon, at the macroscopic scale. I focused on the local properties, their thermodynamic behaviour and interplay with the semiclassical limit. This was motivated by the necessity to understand, from a quantum gravity perspective, how and why a classical horizon exhibits thermal properties.
The theory of quantum statistical mechanics is reviewed in the light of the quantum probability theory developed in recent years by mathematicians. We show that—which is our main motivation here—the former is a special model in the framework of the latter, by extending the characteristic function in the classical probability theory to the quantum probability theory based on the requirements of quantum statistical mechanics. We find that due to the fact that fundamental dynamical variables of a quantum system must respect certain commutation relations, one has to reform the classical characteristic function defined on a Euclidean space to a normalized, nonnegative definite function defined on a group which is generated by a Lie algebra formed from these commutation relations. Our key finding is that the group-theoretical characteristic function could be adopted to replace the density matrix commonly used in quantum statistical mechanics for representing a state of the quantum ensemble, and more than that, the new representation has some significant advantages in applications. To show its advantages compared with the conventional density matrix scenario, we illustrate its applications in: solving the master equation that describes the irreversible evolution of a quantum open system; determining the pointer states of a quantum open system; and expanding the density matrix with the pointer states. In particular, thanks to the quantum characteristic function, we are able to write down the solutions of the quantum-optical master equation explicitly, obtain its steady solutions and verify that the pointer states are exactly coherent states. Besides, the Caldeira-Leggett master equation for the quantum Brownian motion and its extension to the Lindblad type are also studied.
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During recent years the interest to dynamics of quantum systems has grown considerably. Quantum many body systems out of equilibrium often manifest behavior, different from the one predicted by standard statistical mechanics and thermodynamics in equilibrium. Since the dynamics of a many body quantum system typically involve many excited eigenstates, with a non-thermal distribution, the time evolution of such a system provides an unique way for investigation of non-equilibrium quantum statistical mechanics. Last decade such new subjects like quantum quenches, thermalization, pre-thermalization, equilibration, generalized Gibbs ensemble, etc. are among the most attractive topics of investigation in modern quantum physics. One of the most interesting themes in the study of dynamics of quantum many-body systems out of equilibrium is connected with the recently proposed important concept of dynamical quantum phase transitions. During the last few years a great progress has been achieved in studying of those singularities in the time dependence of characteristics of quantum mechanical systems, in particular, in understanding how the quantum critical points of equilibrium thermodynamics affect their dynamical properties. Dynamical quantum phase transitions reveal universality, scaling, connection to the topology, and many other interesting features. Here we review the recent achievements of this quickly developing part of low temperature quantum physics. The study of dynamical quantum phase transitions is especially important in context of their connection to the problem of the modern theory of quantum information, where namely non-equilibrium dynamics of many-body quantum system plays the major role.
The study of quantum statistical mechanics begins with a review of the basic principles of quantum mechanics. Schrödinger’s equation is introduced and Eigenstates (or stationary states) are defined. Model probability for quantum statistics is assumed to have a uniform distribution in phases. Wave functions for many-body systems are defined. The density matrix is introduced. The Planck entropy and the microcanonical ensemble are defined. The differences between classical and quantum statistical mechanics are all based on the differing concepts of a microscopic ‘state’. While the classical microscopic state (specified by a point in phase space) determines the exact position and momentum of every particle, the quantum mechanical state determines neither; quantum states can only provide probability distributions for observable quantities.