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CRC Press eBooks

Quantum Statistical Mechanics

Phil Attard

Published Oct 25, 2024• 3 citations
Publisher

Abstract

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.

DOI
10.1201/9781003506416-7

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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.
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.
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.
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.
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.
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.
Bose-Einstein condensation at low temperatures is driven by occupation entropy, since configurations of labeled particles with multiply-occupied states have more weight. An open quantum system collapses into decoherent states weighted by the reservoir entropy. Thus arises quantum statistical mechanics in classical phase space. The symmetrization function generalizes quantum state occupancy to the momentum continuum. Hamilton's classical equations of motion hold only for an open quantum system with negligible condensation. In the condensed regime the molecular equations of motion preserve the entropy, consistent with fountain pressure measurements of superfluid flow. Condensed bosons in the same momentum state experience non-local forces and move as a rigid body that does not dissipate momentum in classical collisions. High-temperature superconductivity is statistical mechanical in nature, requires bound fermion pairs of neighboring electrons, and is driven by the monotonic-oscillatory transition at high charge coupling.