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arXiv:hep-th/9704103

Lattice Simulations of the Quantum Microcanonical Ensemble

Jani Lukkarinen

Published Apr 14, 1997• 2 citations
arXivHTMLPDF

Abstract

We propose a method for the numerical computation of microcanonical expectation values--i.e. averages over energy eigenstates with the same eigenvalue-without any prior knowledge about the spectrum of the Hamiltonian. This is accomplished by first defining a new Gaussian ensemble to approximate the microcanonical one. We then develop a ``lattice theory'' for this Gaussian ensemble and propose a Monte Carlo integration of the expectation values of the lattice theory.

DOI
10.48550/arxiv.hep-th/9704103

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We propose a method for the numerical computation of microcanonical expectation values--i.e. averages over energy eigenstates with the same eigenvalue-without any prior knowledge about the spectrum of the Hamiltonian. This is accomplished by first defining a new Gaussian ensemble to approximate the microcanonical one. We then develop a ``lattice theory'' for this Gaussian ensemble and propose a Monte Carlo integration of the expectation values of the lattice theory.
Based on the microcanonical ensemble theory in statistical mechanics, we devise a method that can be used to enhance the capability of numerical calculation on statistical models with large lattice sizes. In our method, we take the expectation value of the energy, as defined in quantum mechanics, instead of the eigenvalue as the energy of a physical system. We show mathematically that the relevant physical quantities obtained in this way are unchanged in the thermodynamical limit and we apply this method to numerical calculations. In this paper, we present our numerical results with the one-dimensional spinless fermionic model as a first test of our method. The numerical calculations are done to a 4096 lattice size using a computer with a speed of about 40 mflops. Our numerical data agree quite well with the exact values. Also, the fluctuation of data is small, in contrast to that obtained using the quantum Monte Carlo method. \textcopyright{} 1996 The American Physical Society.
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 En<E.{E}_{n}<E.En​<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.
We derive a lattice approximation for a class of equilibrium quantum statistics describing the behaviour of any combination and number of bosonic and fermionic particles with any sufficiently binding potential. We then develop an intuitive Monte Carlo algorithm which can be used for the computation of expectation values in canonical and Gaussian ensembles and give lattice observables which will converge to the energy moments in the continuum limit. The focus of the discussion is twofold: in the rigorous treatment of the continuum limit and in the physical meaning of the lattice approximation. In particular, it is shown how the concepts and intuition of classical physics can be applied in this sort of computation of quantum effects. We illustrate the use of Monte Carlo methods by computing canonical energy moments and the Gaussian density of states for charged particles in a quadratic potential.
Abstract. We derive a lattice approximation for a class of equilibrium quantum statistics describing the behaviour of any combination and number of bosonic and fermionic particles with any sufficiently binding potential. We then develop an intuitive Monte Carlo algorithm which can be used for the computation of expectation values in canonical and Gaussian ensembles and give lattice observables which will converge to the energy moments in the continuum limit. The focus of the discussion is two-fold: in the rigorous treatment of the continuum limit and in the physical meaning of the lattice approximation. In particular, it is shown how the concepts and intuition of classical physics can be applied in this sort of computation of quantum effects. We illustrate the use of the Monte Carlo methods by computing canonical energy moments and the Gaussian density of states for charged particles in a quadratic potential.
We propose a new approach to justify the use of the microcanonical ensemble for isolated macroscopic quantum systems. Since there are huge number of independent observables in a macroscopic system, we cannot see all of them. Actually what we observe can be written in a rather simple combination of local observables. Considering this limitation, we show that almost all states in a energy shell are practically indistinguishable from one another, and hence from the microcanonical ensemble. In particular, the expectation value of a macroscopic observable is very close to its microcanonical ensemble average for almost all states.
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.