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International Journal of Quantum Chemistry

Semigroups and the density matrix formulation of quantum mechanics

Herbert S. Green

Published Jan 1, 1980• 2 citations
Publisher

Abstract

Abstract A formulation of quantum mechanics is presented based on the theory of semigroups and the associated enveloping algebras of functions defined on countable subsemigroups. The existence of a unique *‐involution is not assumed. The fundamental elements of a semigroup are identified with experimental precedures for the separation of subensembles from a given ensemble of experimental systems. Observables are represented as elements of enveloping algebras, and ensembles as density matrices within an enveloping algebra. The statistical properties of ensembles are expressed in terms of traces defined on the semigroup and its enveloping algebras. The elements and generators of the Poincaré group can be defined and interpreted in the usual way. A variety of applications is described, in which the theory of the density matrix plays an essential or effective role. Advantages associated with the resulting freedom from the limitations of Hilbert space are illustrated.

DOI
10.1002/qua.560170112

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Abstract A formulation of quantum mechanics is presented based on the theory of semigroups and the associated enveloping algebras of functions defined on countable subsemigroups. The existence of a unique *‐involution is not assumed. The fundamental elements of a semigroup are identified with experimental precedures for the separation of subensembles from a given ensemble of experimental systems. Observables are represented as elements of enveloping algebras, and ensembles as density matrices within an enveloping algebra. The statistical properties of ensembles are expressed in terms of traces defined on the semigroup and its enveloping algebras. The elements and generators of the Poincaré group can be defined and interpreted in the usual way. A variety of applications is described, in which the theory of the density matrix plays an essential or effective role. Advantages associated with the resulting freedom from the limitations of Hilbert space are illustrated.
Along with an elementary description of the well-known density matrix formalism and of its application to the description of quantum-statistical ensembles, this chapter includes the proofs of a few propositions that are especially useful for understanding most of the developments. In the new formulation, ensembles are directly described by density matrices, observables are still described by Hermitean operators, and the rules giving the statistical distribution and the mean values of the predicted measurement results are, respectively, expressions. When stated in this manner, the rules of quantum mechanics apply directly not only to pure states but also to mixtures. This is a distinct advantage. In the case of mixtures defined by their density matrices, the new formulation also has another merit. If two proper mixtures are described by the same density matrix, any state vector representing a subensemble of one of these mixtures can be expressed as a linear combination of the state vectors representing the subensembles of the other mixture.
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.
We show that the theory of quantum statistical mechanics is a special model in the framework of the quantum probability theory developed by mathematicians, by extending the characteristic function in the classical probability theory to the quantum probability theory. As dynamical variables of a quantum system must respect certain commutation relations, we take the group generated by a Lie algebra constructed with these commutation relations as the bridge, so that the classical characteristic function defined in a Euclidean space is transformed to a normalized, non-negative definite function defined in this group. Indeed, on the quantum side, this group-theoretical characteristic function is equivalent to the density matrix; hence, it can be adopted to represent the state of a quantum ensemble. It is also found that this new representation may have significant advantages in applications. As two examples, we show its effectiveness and convenience in solving the quantum-optical master equation for a harmonic oscillator coupled with its thermal environment, and in simulating the quantum cat map, a paradigmatic model for quantum chaos. Other related issues are reviewed and discussed as well.
Abstract The fundamentals of the theory of density matrices are reviewed. The density matrix is introduced first in terms of state vectors for pure states over which a probability distribution is given. It is then shown that the applications of the density matrix do not require knowledge of the particular probability distribution over pure states that may have been used for its original determination. It is stressed that density matrices, like state vectors, describe ensembles rather than single systems, as determinism in quantum theory (except for some conservation laws) is of a statistical character only. The entropy of a quantum‐mechanical system is defined as the average per system of the entropy of an ensemble of systems described by the quantum‐mechanical (pure or mixed) state. For pure states this entropy is zero, in agreement with the fact that state vectors constitute the maximal information that can be given about a quantum‐mechanical system. As the entropy should be independent of the particular probability distribution over pure states that may have been used to form the mixed state, it is calculated from statistical considerations about an imaginary ensemble in which the eigenvalues of the density matrix are probabilities over pure states given by the eigenfunctions of the density matrix. The entropy is calculated for a mixture of two nonorthogonal states. The time evolution of the density matrix, in general, is not a unitary transformation, as observable systems are not closed and therefore in the Hamiltonian contain unknown external parameters that are not the same for the entire mixture. Therefore transitions between pure states and mixed states take place. Those from pure to mixed states take place spontaneously and irreversibly under increase of entropy. Transitions from mixed states to pure states can be fabricated; an example is given. As Wigner's thought experiment of mixing coherently the two beams from a Stern‐Gerlach apparatus according to estimates of Bohm should be impossible by loss of coherence in the gradient magnetic field, it is indicated how Wigner's ideas may be realized by using, instead, polarized light beams from birefringent crystals. After a brief review of the quantum theory of measurements and the various arguments usually given for the reducibility of state after the measurement, Wigner's argument against blind use of these arguments is interpreted as a limit of validity of the familiar probability rule of quantum theory, which should not be applied after an unsuccessful measurement. By splitting light beams coherently by glass plates, one can by the same apparatus have measurements both of the relative intensities of two coherent beams, and of interference effects between the two beams. This shows that complementarity applies to the individual systems in the beam, as they reach the glass plate where a choice must be made between two complementary possibilities of future measurement. Finally, by describing Schrödinger's cat by a density matrix and asking about its time dependence, it is shown that, if it were possible to measure the interference effects between living and dead cats used by some people as a justification for writing down a state vector for the cat, then this measurement could be used to revive some dead cats.
We state in the following a structure theory of the density matrices from the standpoint of secind quantization. The difficulties involved in the quantum-mechanical many body problem have so far proved to be so tremendous that as yet some have been obliged to stop before exact treatments and others have retired to phenomenological model theories. There are two main tools to approach the problem, the theory of second quantization and the theory of density matrix. The former, in spite of its generality and compactness, has never revealed us its adaptability to the practical problems of quantum statistical mechanics. In fact, about the exchange effect, namely the statistical correlation of particles, the latter informs us the detailed features of it by application of the group theory, while the former lacks, at present, such an exposition. For a long time a more general and simpler formulation than the current group theoretic method has been desired in the theoretical researches of spectroscopy. A distinguished contribution has been made by P. Jordan (1934) and H. Ostertag (1937) from the standpoint of second quantization. H. Ostertag made use of the theory of hypercomplex ring and introdeced the original concept of the elementary algebra. (Part II) Since the latter part of his formulation, however, seems to be complicated, it will be better, for clearness' sake, to avoid this part. Accordingly the concepts of the elementary algebra and the symmetric algebra will be introduced as a remedy for it. Then we shall complete our theory to include the whole theory of symmetric group. These concepts will serve to clarify and generalize the previous formulations and to unify the several group theoretic standpoints of the spectroscopy. In §1 and §2 the representation of the quantized density of Bose or Fermi particles will reveal itself as the density matrix of Bose or Fermi particles or as the density matrix of many electrons with a certain term of spin multiplets. Indeed, the theory of the statistical operator, or the density matrix of J. von Neumann and P.A.M. Dirac, the equilibrium properties of which have been fully examined by one of the authors (1940), is the natural formalism of dealing with quantum gases. A contribution has been made by W. Kofink (1938) to introduce the intrinsic degrees of freedom of particles. This attempt has resulted in a fair seccess. His formulation consists in making use of the initial stages of the theory of spectroscopy, which will be reexamined in the second section and Part II. In §3, as an example at zero temperature, the Hartree-Fock equation for a prescribed orbital and spin configuration will be derived, and in §4 some properties of the reduced density matrix will be illustrated.
Abstract This chapter characterizes the statistical properties of a quantum mechanical ensemble in terms of a density matrix. However, if selective measurements of one or several observables are carried out on the ensemble, it will split into a number of sub-ensembles, each sub-ensemble being conditioned on a particular outcome of the measurements. The mathematical description of the collection of sub-ensembles thus created leads to probability distributions on projective Hilbert space. The chapter develops an appropriate mathematical framework which enables the general formulation of such a distribution, and leads to the concepts of stochastic state vectors and stochastic density matrices. These concepts are required in later chapters to construct appropriate stochastic differential equations describing the continuous monitoring of open quantum systems.