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Institute of Physics eBooks

Quantum statistical mechanics as entropy collapse in classical phase space

Phil Attard

Published Apr 1, 2023• 0 citations
Publisher

Abstract

The seventh chapter is concerned with the formulation of quantum statistical mechanics from first principles. It is shown that interactions with the reservoir or environment cause the subsystem wave function to collapse into a mixture of pure entropy states, which obey the axioms of classical probability theory. A dual representation in position and momentum states allows a permutation loop expansion for particle symmetrisation, and a second expansion accounting for the non-commutativity of the position and momentum operators. The leading term gives classical statistical mechanics, and higher order terms gives successive quantum corrections that become increasingly important for low temperatures, high densities, and small masses. From the permutation loop expansion, explicit results for the quantum ideal gas and the quantum harmonic oscillator are derived. The role of entropy in the classical manifestation of the universe given the underlying quantum mechanical wave equation is discussed.

DOI
10.1088/978-0-7503-5407-3ch7

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The seventh chapter is concerned with the formulation of quantum statistical mechanics from first principles. It is shown that interactions with the reservoir or environment cause the subsystem wave function to collapse into a mixture of pure entropy states, which obey the axioms of classical probability theory. A dual representation in position and momentum states allows a permutation loop expansion for particle symmetrisation, and a second expansion accounting for the non-commutativity of the position and momentum operators. The leading term gives classical statistical mechanics, and higher order terms gives successive quantum corrections that become increasingly important for low temperatures, high densities, and small masses. From the permutation loop expansion, explicit results for the quantum ideal gas and the quantum harmonic oscillator are derived. The role of entropy in the classical manifestation of the universe given the underlying quantum mechanical wave equation is discussed.
The exchange of conserved variables between a subsystem and a reservoir or environment entangles their wave functions. Their subsequent collapse, together with the uniform weight of wave space, gives rise to quantum statistical mechanics formulated as the trace of the probability and observable operators. A dual representation in position and momentum space allows a permutation loop expansion for particle symmetrization, and a second expansion accounting for the non-commutativity of the position and momentum operators. The leading term gives classical statistical mechanics, and higher-order terms give successive quantum corrections that become increasingly important for low temperatures, high densities and small masses. The probability density in phase space is stable under the stochastic dissipative equations of motion. Trapped Bose-Einstein condensates may be modeled as a system of non-interacting harmonic oscillators. Most bosons in the condensate are in the ground state, in contrast to the -transition in 4He where the fraction in the ground state is negligible.
An expansion for quantum statistical mechanics is derived that gives classical statistical mechanics as the leading term. Each quantum correction comes from successively larger permutation loops, which arise from the factorization of the symmetrization of the wave function with respect to localized particle interchange. Explicit application of the theory yields the full fugacity expansion for the quantum ideal gas, and the second fugacity coefficient for interacting quantum particles, which agree with known results. Compared to the Lee-Yang virial cluster expansion, the present expansion is expected to be more rapidly converging and the individual terms appear to be simpler to evaluate. The results obtained in this paper are intended for practical computer simulation algorithms for terrestrial condensed matter quantum systems.
The von Neumann trace form of quantum statistical mechanics is transformed to an integral over classical phase space. Formally exact expressions for the resultant position-momentum commutation function are given. A loop expansion for wave function symmetrization is also given. The method is tested for quantum harmonic oscillators. For both the boson and fermion cases, the grand potential and the average energy obtained by numerical quadrature over classical phase space are shown to agree with the known analytic results. A mean field approximation is given which is suitable for condensed matter, and which allows the quantum statistical mechanics of interacting particles to be obtained in classical phase space.
Entropy Beyond the Second Law presents a coherent formulation of all aspects of thermodynamics and statistical mechanics with entropy as the unifying theme. This includes formulating equilibrium theory and explaining the role of the Second Law in establishing the equilibrium state. It also establishes the foundations of non-equilibrium theory by generalizing the concept of entropy in an appropriate way. Finally, it addresses the relationship between classical and quantum statistical mechanics by invoking the collapse of the wave function into entropy states. A secondary purpose is to increase the understanding of entropy and the Second Law, and to correct misapprehensions and errors that have arisen over the years.
Quantum and classical results are often presented as being dependent upon separate postulates as if the two are distinct and unrelated, and there is little attempt to show how the quantum implies the classical. The transformation to classical phase space gives researchers access to a range of algorithms derived from classical statistical mechanics that promise results on much more favourable numerical terms. Quantum Statistical Mechanics in Classical Phase Space offers not just a new computational approach to condensed matter systems, but also a unique conceptual framework for understanding the quantum world and collective molecular behaviour. A formally exact transformation, this revolutionary approach goes beyond the quantum perturbation of classical condensed matter to applications that lie deep in the quantum regime. It offers scalable computational algorithms and tractable approximations tailored to specific systems. Concrete examples serve to validate the general approach and demonstrate new insights. For example, the computer simulations and analysis of the λ-transition in liquid helium provide a new molecular-level explanation of Bose–Einstein condensation and a quantitative theory for superfluid flow. The intriguing classical phase space formulation in this book offers students and researchers a range of new computational algorithms and analytic approaches. It offers not just an efficient computational approach to quantum condensed matter systems, but also an exciting perspective on how the classical world that we observe emerges from the quantum mechanics that govern the behaviour of atoms and molecules. The applications, examples, and physical insights foreshadow new discoveries in quantum condensed matter systems. Key features • A computationally efficient approach to quantum condensed-matter many-particle systems based on a formally exact transformation of quantum statistical mechanics to classical phase space. • Shows how the observed classical world emerges from the underlying quantum mechanics of atoms and molecules. • Describes successive quantum corrections to classical statistical mechanics. • Derives a number of expansions that account for the non-commutativity of quantum position and momentum operators when transformed to classical phase space. • Tests various computer simulation algorithms against benchmark results for model condensed matter systems.
In the previous chapters, the focus was on systems of particles following the law of classical mechanics. Of course, this was mainly done within the framework of classical mechanics but a quantum description of individual (discretised) states was also used, while assuming distinguishability of the particles (for instance, particles located at the nodes of a lattice (spin system, quantum harmonic oscillators,) ). The present chapter as well as Chapters 7 and 8 are dedicated to the study of statistical physics in a fully quantum framework. The first obstacle encountered by a quantum approach is the impossibility to define a quantum phase space (in which the ergodic hypothesis would hold for instance). This problem is inherent to quantum mechanics: because of Heisenberg’s uncertainty principle, one cannot define both the momentum and the position of a particle. Besides, statistical physics considers systems made of a large number of particles, a priori in mutual interaction. In classical physics, model situations for which the interactions between the constituents of the system are neglected can be studied. In quantum mechanics, the indistinguishability of identical particles makes the study of the problem in the absence of interaction already difficult: even for non-interacting particles, the symmetrisation (or antisymmetrisation) of the wave function of https://www.w3.org/1998/Math/MathML" display="inline"> N https://www.w3.org/1999/xlink" xlink:href=" https://s3-euw1-ap-pe-df-pch-content-public-p.s3.eu-west-1.amazonaws.com/9781003272427/5ca4d37a-9786-43a3-8b38-8fa9eb3d1a19/content/math_25.tif "/> identical particles induces correlations which have non-trivial thermodynamical effects such as the existence of a “Fermi sea” for fermions (see Section 8.1 ) or the Bose–Einstein condensation phenomenon for bosons (see Section 7.4 ). The present chapter addresses these two points consecutively.