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arXiv:cond-mat/0005496 · Journal of the Physical Society of Japan

Remarks on Shannon's Statistical Inference and the Second Law in Quantum Statistical Mechanics

Kazuo Fujikawa

Published Jan 1, 2002• 3 citations
arXivHTMLPDF

Abstract

We comment on a formulation of quantum statistical mechanics, which incorporates the statistical inference of Shannon. Our basic idea is to distinguish the dynamical entropy of von Neumann, $H = -k Tr \hatρ\ln\hatρ$, in terms of the density matrix $\hatρ(t)$, and the statistical amount of uncertainty of Shannon, $S= -k \sum_{n}p_{n}\ln p_{n}$, with $p_{n}=< n|\hatρ|n>$ in the representation where the total energy and particle numbers are diagonal. These quantities satisfy the inequality $S\geq H$. We propose to interprete Shannon's statistical inference as specifying the {\em initial conditions} of the system in terms of $p_{n}$. A definition of macroscopic observables which are characterized by intrinsic time scales is given, and a quantum mechanical condition on the system, which ensures equilibrium, is discussed on the basis of time averaging. An interesting analogy of the change of entroy with the running coupling in renormalization group is noted. A salient feature of our approach is that the distinction between statistical aspects and dynamical aspects of quantum statistical mechanics is very transparent.

DOI
10.1143/jpsj.71.67

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We comment on a formulation of quantum statistical mechanics, which incorporates the statistical inference of Shannon. Our basic idea is to distinguish the dynamical entropy of von Neumann, H=−kTrρ^ln⁡ρ^H = -k Tr \hatρ\ln\hatρH=−kTrρ^​lnρ^​, in terms of the density matrix ρ^(t)\hatρ(t)ρ^​(t), and the statistical amount of uncertainty of Shannon, S=−k∑npnln⁡pnS= -k \sum_{n}p_{n}\ln p_{n}S=−k∑n​pn​lnpn​, with pn=<n∣ρ^∣n>p_{n}=< n|\hatρ|n>pn​=<n∣ρ^​∣n> in the representation where the total energy and particle numbers are diagonal. These quantities satisfy the inequality S≥HS\geq HS≥H. We propose to interprete Shannon's statistical inference as specifying the {\em initial conditions} of the system in terms of pnp_{n}pn​. A definition of macroscopic observables which are characterized by intrinsic time scales is given, and a quantum mechanical condition on the system, which ensures equilibrium, is discussed on the basis of time averaging. An interesting analogy of the change of entroy with the running coupling in renormalization group is noted. A salient feature of our approach is that the distinction between statistical aspects and dynamical aspects of quantum statistical mechanics is very transparent.
The notion of entropy was introduced by Clausius in order to discuss the thermal behavior of physical systems. After the work of Clausius, Boltzmann, Gibbs and others, the beginning of the exact treatment of entropy was due to von Neumann and Shannon. Their starting point was very di erent, von Neumann was motivated by quantum mechanics and Shannon founded communication theory. The entropy of a state describing a physical system is a quantity expressing the uncertainty or randomness of the system. Shannon regarded this uncertainty attached to a physical system as the amount of information carried by the system, so that the entropy of a state can be read as the information carried by the state. His idea comes from the following consideration: If a physical system has a large uncertainty and one receives information on the system by some procedure, then the so obtained information is more valuable than that received from a system having less uncertainty. It is understood in probability theory that the notion of (Shannon or measure theoretic) entropy has successful applications in a variety of subjects because it determines the asymptotic behavior of certain probabilities in the course of independent trials. First we will discuss this phenomena for nite quantum systems. By a nite quantum system we mean an algebra of matrices which is stable under taking adjoint. (In other words, a nite quantum system is a nite dimensional C*algebra.) If A is such an algebra then there is a linear functional Tr which takes the value 1 at each minimal projection. It is "tracial " in the sense that Tr ab = Tr ba (a; b 2 A) Every functional! on A is determined by a density operator D! 2 A in the form!(a) = Tr D! a (a 2 A): The entropy S(!) of a functional! is de ned by means of its density operator as S(!) = Tr (D!): This notion was introduced by von Neumann in 1927 and we term it von Neumann's entropy or shortly entropy (cf. [1]). In fact, von Neumann de ned the entropy such
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)].
This paper attempts to explain both the basic concepts and the mathematical formalism of von Neumann's operator method in quantum statistics, in terms that should be understandable by anyone who has mastered first courses in quantum mechanics and statistical mechanics. A simple model is used throughout the paper to illustrate the various theorems and techniques. The discussion begins with the statistical interpretation of the Heisenberg uncertainty principle, the definition of mixed ensembles, and the meaning of measurement in quantum mechanics. The von Neumann projection operator is explained, and is used to set up the ensemble density matrix and the von Neumann entropy operator. In the second part of the paper, to be published later, the quantum-mechanical equation of change with time is applied to the von Neumann operators.
Historically, thermodynamics was formulated for macroscopic systems followed by the development of statistical mechanics which provided microscopic formulations for quantities such as entropy. Entropy is traditionally linked to the ln of the number states available or to the Shannon’s form -k Sum over i P(ei) ln(P(ei)) where P(ei) is the probability for the quantity ei. In addition a variable T (linked to average kinetic energy) appears in both theories. Later the Schrodinger equation was developed to describe bound electron states in an atom etc. These states were characterized by a math object W(x) called the wavefunction and a set of discrete energy levels was calculated which matched data of emitted photons. In a previous note (1) we argued that the average energy En for a quantum bound state plays the same role of characterizing equilibrium as T in classical thermodynamics/statistical mechanics. We further argued that En is linked to parameters in the system. For example, for a particle in a box with infinite potential walls, En is linked to L as well as to n the energy level. One may change En by either changing n or L separately (or both). Holding L constant and changing n leads to a certain type of energy change. We argue this is similar to holding the volume of a gas constant and increasing T. Alternatively, one may leave n unchanged (a quantum adiabatic process) and change L i.e. a mechanical change or work. We argue that one may already consider the concept of the first law of thermodynamics at the quantum bound state level i.e. dE = dQ - dWork where Work is linked to a change in a physical parameter, such as L the length of the box, whereas dQ is linked to energy changes not involving a physical parameter e.g. a change in n the energy level. The Schrodinger equation yields solutions for W(x)=Sum over p a(p)exp(ipx) the wavefunction as well as En’s. We have argued in previous notes that W(x) is part of a conditional probability P(p/x)= a(p)exp(ipx)/W(x) and that En is constant at each point x just as T is constant at each x for classical statistical equilibrium (1). Thus a kind of statistical mechanics exists at the wavefunction level we argue. This statistical mechanics makes use of a free particle wavefunction exp(ipx) and weights a(p), but does not contain the usual P(x), P(p) picture of the classical world. We have shown in (2) that one may obtain P(x)=W*(x)W(x) and P(p)=a*(p)a(p) from the conditional probability. The essential physics we argue, however, is at the level of the wavefunction together with its own unique statistical scenario of exp(ipx)’s interacting with exp(ikx)’s from V(x)=Sum over Vkexp(ikx) (see (1)). Given that P(x) and P(p) exist for a quantum bound state, it may be convenient to use them in formulas because they are linked to a classical statistical picture. We argue that one may use P(x) and P(p) to construct an object S such that T dS does not change when one changes L, the size of box with infinite potential walls. We argue that such an object follows from properties of the Schrodinger equation together with various assumptions. We arrive at S=Sp+Sx where Sp=-k Integral dp a(p)a(p) ln{|a(p)a(p)}| and Sx= -k Integral dx W(x)W(x) ln(W(x)W(x)) for a given energy level. We do not use arguments related to taking ln of the number of states present or Shannon’s entropy. Rather we look for a solution which does not depend on L and is additive. We note, however, that for both W(x)W(x) and a(p)a(p) the solution found is mathematically consistent with the entropy form found by considering independent probabilities. This, however, applies to P(x) and P(p), but we argue that the physical situation is based on W(x) and a(p) as solutions of the Schrodinger equation. Nevertheless P(x) and P(p) are physical observables and not simply math constructs and so may think of them in a somewhat classical manner in terms of probability. Thus we argue that thermodynamics is already present at the level of a quantum bound state and that one may obtain Shannon’s entropy at this level using P(x) and P(p), but without considering the overall probability of independent probabilities as in information theory or numbers of states. Rather obtaining a function which is additive in Sp and Sx and eliminates L is the main consideration. We also argue that S=Sp+Sx carries over into mixed quantum state wavefunctions even though it is usually ignored. Thus we try to argue that it is the bound quantum state which gives rise to the notion of thermodynamics and entropy.
Investigation on foundational aspects of quantum statistical mechanics recently entered a renaissance period due to novel intuitions from quantum information theory and to increasing attention on the dynamical aspects of single quantum systems. In the present contribution a simple but effective theoretical framework is introduced to clarify the connections between a purely mechanical description and the thermodynamic characterization of the equilibrium state of an isolated quantum system. A salient feature of our approach is the very transparent distinction between the statistical aspects and the dynamical aspects in the description of isolated quantum systems. Like in the classical statistical mechanics, the equilibrium distribution of any property is identified on the basis of the time evolution of the considered system. As a consequence equilibrium properties of quantum system appear to depend on the details of the initial state due to the abundance of constants of the motion in the Schrodinger dynamics. On the other hand the study of the probability distributions of some functions, such as the entropy or the equilibrium state of a subsystem, in statistical ensembles of pure states reveals the crucial role of typicality as the bridge between macroscopic thermodynamics and microscopic quantum dynamics. We shall consider two particular ensembles: the random pure state ensemble and the fixed expectation energy ensemble. The relation between the introduced ensembles, the properties of a given isolated system, and the standard quantum statistical description are discussed throughout the presentation. Finally we point out the conditions which should be satisfied by an ensemble in order to get meaningful thermodynamical characterization of an isolated quantum system.
We review with a tutorial scope the information theory foundations of quantum statistical physics. Only a small proportion of the variables that characterize a system at the microscopic scale can be controlled, for both practical and theoretical reasons, and a probabilistic description involving the observers is required. The criterion of maximum von Neumann entropy is then used for making reasonable inferences. It means that no spurious information is introduced besides the known data. Its outcomes can be given a direct justification based on the principle of indifference of Laplace. We introduce the concept of relevant entropy associated with some set of relevant variables; it characterizes the information that is missing at the microscopic level when only these variables are known. For equilibrium problems, the relevant variables are the conserved ones, and the Second Law is recovered as a second step of the inference process. For non-equilibrium problems, the increase of the relevant entropy expresses an irretrievable loss of information from the relevant variables towards the irrelevant ones. Two examples illustrate the flexibility of the choice of relevant variables and the multiplicity of the associated entropies: the thermodynamic entropy (satisfying the Clausius–Duhem inequality) and the Boltzmann entropy (satisfying the H-theorem). The identification of entropy with missing information is also supported by the paradox of Maxwell’s demon. Spin-echo experiments show that irreversibility itself is not an absolute concept: use of hidden information may overcome the arrow of time.