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Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics

Path integrals for the quantum microcanonical ensemble

John W. Lawson

Published Jan 1, 2000• 15 citations
Publisher

Abstract

Path integral representations for the quantum microcanonical ensemble are presented. In the quantum microcanonical ensemble, two operators are of primary interest. First, $\stackrel{^}{\ensuremath{\rho}}=\ensuremath{\delta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{})$ corresponds to the microcanonical density matrix and can be used to calculate expectation values. Second, $\mathrm{N\ifmmode \hat{}\else \^{}\fi{}}=\ensuremath{\Theta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{})$ can give the number of states with energy ${E}_{n}<E.$ We consider position matrix elements of both of these operators $\ensuremath{\Omega}{(x,x}^{\ensuremath{'}},E)=〈{x}^{\ensuremath{'}}|\ensuremath{\delta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{})|x〉$ and $\ensuremath{\Theta}{(x,x}^{\ensuremath{'}},E)=〈{x}^{\ensuremath{'}}|\ensuremath{\theta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{})|x〉.$ A path integral formalism leads to exact integral representations for $\ensuremath{\Omega}{(x,x}^{\ensuremath{'}},E)$ and $\ensuremath{\Theta}{(x,x}^{\ensuremath{'}},E).$ We present both phase space and configuration space forms. For simple systems, such as the free particle and harmonic oscillator, exact solutions are possible. For more complicated systems, expansion schemes or numerical evaluations are required. A perturbative calculation and numerical integration results are presented for the quantum anharmonic oscillator.

DOI
10.1103/physreve.61.61

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Path integral representations for the quantum microcanonical ensemble are presented. In the quantum microcanonical ensemble, two operators are of primary interest. First, \stackrel{^}{\ensuremath{\rho}}=\ensuremath{\delta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{}) corresponds to the microcanonical density matrix and can be used to calculate expectation values. Second, N\ifmmode^\elseˆ\fi=\ensuremathΘ(E\ensuremath−\ifmmodeH^\elseHˆ\fi)\mathrm{N\ifmmode \hat{}\else \^{}\fi{}}=\ensuremath{\Theta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{})N\ifmmode^\elseˆ\fi=\ensuremathΘ(E\ensuremath−\ifmmodeH^\elseHˆ\fi) can give the number of states with energy En<E.{E}_{n}<E.En​<E. We consider position matrix elements of both of these operators \ensuremathΩ(x,x\ensuremath′,E)=〈x\ensuremath′∣\ensuremathδ(E\ensuremath−\ifmmodeH^\elseHˆ\fi)∣x〉\ensuremath{\Omega}{(x,x}^{\ensuremath{'}},E)=〈{x}^{\ensuremath{'}}|\ensuremath{\delta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{})|x〉\ensuremathΩ(x,x\ensuremath′,E)=〈x\ensuremath′∣\ensuremathδ(E\ensuremath−\ifmmodeH^\elseHˆ\fi)∣x〉 and \ensuremathΘ(x,x\ensuremath′,E)=〈x\ensuremath′∣\ensuremathθ(E\ensuremath−\ifmmodeH^\elseHˆ\fi)∣x〉.\ensuremath{\Theta}{(x,x}^{\ensuremath{'}},E)=〈{x}^{\ensuremath{'}}|\ensuremath{\theta}(E\ensuremath{-}\ifmmode \hat{H}\else \^{H}\fi{})|x〉.\ensuremathΘ(x,x\ensuremath′,E)=〈x\ensuremath′∣\ensuremathθ(E\ensuremath−\ifmmodeH^\elseHˆ\fi)∣x〉. A path integral formalism leads to exact integral representations for \ensuremathΩ(x,x\ensuremath′,E)\ensuremath{\Omega}{(x,x}^{\ensuremath{'}},E)\ensuremathΩ(x,x\ensuremath′,E) and \ensuremathΘ(x,x\ensuremath′,E).\ensuremath{\Theta}{(x,x}^{\ensuremath{'}},E).\ensuremathΘ(x,x\ensuremath′,E). We present both phase space and configuration space forms. For simple systems, such as the free particle and harmonic oscillator, exact solutions are possible. For more complicated systems, expansion schemes or numerical evaluations are required. A perturbative calculation and numerical integration results are presented for the quantum anharmonic oscillator.
The new numerical version of the Wigner approach to quantum mechanics for treatment thermodynamic properties of the strongly interacting systems of particles has been developed for extreme conditions, when there are no small physical parameters and analytical approximations used in different kind of perturbation theories can not be applied. The new path integral representation of the quantum Wigner function in the phase space has been developed for canonical ensemble. Explicit analytical expression of the Wigner function has been obtained in linear and harmonic approximations. The new quantum Monte-Carlo method for calculations of average values of arbitrary quantum operators has been proposed. Preliminary calculations of the momentum distribution function of the Coulomb systems of particles have been carried out. Comparison with classical Maxwell-Boltzmann distribution shows the significant influence of quantum effects on the high energy asymptotics ("tails') of the calculated momentum distribution functions, which resulted in appearance of sharp oscillations.
This paper explores the quantum bootstrap method, a promising numerical approach rooted in self-consistency conditions, and its application in microcanonical ensembles. Initially developed in the 1960s and ’70s, the bootstrap technique has found applications in various fields, including quantum mechanics, lattice theory, conformal field theory, and matrix models. While extensively studied in quantum mechanics, this paper introduces a classical correspondence to the quantum bootstrap method, expanding its applicability to microcanonical ensembles. The study incorporates a novel approach, demonstrating stronger constraints by integrating additional information in phase space. Numerical examples, including the double well potential, harmonic oscillator, Coulomb potential, and non-relativistic Toda model, illustrate the method’s effectiveness in resolving unphysical energy regions and improving computational precision. These results highlight its potential as a powerful tool in computational physics and quantum computing.
In the second part of this paper on micro-canonical ensemble a new numerical approach for consideration of quantum dynamics and calculations of the average values of quantum operators and time correlation functions in the Wigner representation of quantum statistical mechanics has been developed. The time correlation functions have been presented in the form of the integral of the Weyl's symbol of the considered operators and the Fourier transform of the product of matrix elements of the dynamic propagators. For the latter function the integral Wigner–Liouville's type equation has been derived. The initial condition for this equation has been obtained in the form of the Fourier transform of the Wiener path integral representation of the matrix elements of the propagators at initial time. A numerical procedure for solving this equation combining both molecular dynamics and Monte Carlo methods has been developed. Numerical results have been obtained for series of average values of the quantum operators as well as for the time correlation function characterizing the energy level structure, the momentum flow of tunnelling particles at barrier crossing and the absorption spectra of electrons in a potential well. The developed quantum dynamics method was tested by comparison of numerical results with analytical estimations. Tunnelling transitions and the effect of the quasi stationary state have been considered as the reasons for the peculiarities in behaviour of the time correlation functions and position and momentum dispersions. The possibility of applying the developed approach to the theory of classical wave propagation in random media has also been considered. For classical waves some results have been obtained for Gaussian beam propagation in 2D and 3D waveguides.
Starting from the quantum mechanics for NNN particles, we show that we can directly derive the microcanonical ensemble average of the physical quantity AAA by using only the long time average and the equal probability assumption for the equal energy states. The system is considered to be embedded in the outer world and we describe them in terms of the density matrix method.
Abstract Chapter 4 has introduced the functional integral representation of the quantum statistical operators and thus, formally, evolution in imaginary or Euclidean time. By contrast, to calculate the evolution operator and the scattering S-matrix elements, quantities relevant to particle physics, it is necessary to make a continuation from imaginary to real time. However, the representation of the S-matrix follows from additional considerations. To illustrate the power of the formalism, we show how to recover the perturbative expansion of the scattering amplitude, some semi-classical approximations, and the eikonal approximation. When the asymptotic states at large time are eigenstates of the harmonic oscillator, instead of free particles, the holomorphic formalism becomes useful. A simple generalization of the path integral of Chapter 4 leads to the corresponding path integral representation of the S-matrix. In the case of the Bose gas, the evolution operator is then given by a holomorphic field integral. A parallel formalism leads to an analogous representation for the evolution operator of a system of non-relativistic fermions.