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Physical review. B, Condensed matter

Numerical microcanonical ensemble method for calculation on statistical models with large lattice sizes

Jone-Zen Wang, Tzong‐Jer Yang

Published Nov 15, 1996• 0 citations
Publisher

Abstract

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.

DOI
10.1103/physrevb.54.13635

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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.
In our earlier work, we proposed a new microcanonical ensemble method and showed that the numerical results of this method are correct in 1D models. In this paper, the numerical data in 2D models are presented. One of our calculations is concentrated on fermionic models, because fermionic models behave quite differently from bosonic models when the dimension is larger than two (there may be boson-fermion duality in 1D). Our results come out to be consistent with exact values. To our knowledge, there is no other numerical methods which can present reliable calculation on fermionic models with large lattice, especially when the temperature is low. In addition to the test on fermionic models, we also show our results on quantum 2D XY model. We calculate longitudinal spin-spin correlation, specific heat, vortex density and vortex pair density. These results agree with the calculations by other methods. The data of vortex density and vortex pair density seem to display directly the unbinding of vortices- and antivortices. PACS. 05.30.Ch- Quantum ensemble theory. PACS. 65.50.+m- Thermodynamic properties and entropy.
We examine the accuracy of the microcanonical Lanczos method (MCLM) developed by Long et al. [Phys. Rev. B 68, 235106 (2003)PRBMDO0163-182910.1103/PhysRevB.68.235106] to compute dynamical spectral functions of interacting quantum models at finite temperatures. The MCLM is based on the microcanonical ensemble, which becomes exact in the thermodynamic limit. To apply the microcanonical ensemble at a fixed temperature, one has to find energy eigenstates with the energy eigenvalue corresponding to the internal energy in the canonical ensemble. Here, we propose to use thermal pure quantum state methods by Sugiura and Shimizu [Phys. Rev. Lett. 111, 010401 (2013)PRLTAO0031-900710.1103/PhysRevLett.111.010401] to obtain the internal energy. After obtaining the energy eigenstates using the Lanczos diagonalization method, dynamical quantities are computed via a continued fraction expansion, a standard procedure for Lanczos-based numerical methods. Using one-dimensional antiferromagnetic Heisenberg chains with S=1/2, we demonstrate that the proposed procedure is reasonably accurate, even for relatively small systems.
We show how to generalize the zero-temperature Lanczos method for calculating dynamical correlation functions to finite temperatures. The key is the microcanonical ensemble which allows us to replace the involved canonical ensemble with a single appropriately chosen state; in the thermodynamic limit it provides the same physics as the canonical ensemble but with the evaluation of a single expectation value. We can employ the same system sizes as for zero temperature but, whereas the statistical fluctuations present in small systems are prohibitive, the spectra of the largest system sizes are surprisingly smooth. We investigate, as a test case, the spin conductivity of the spin-1/2 anisotropic Heisenberg model and in particular we present a comparison of spectra obtained by the canonical and microcanonical ensemble methods.
The infinite-volume limit of thermodynamic functions calculated in the quantum microcanonical ensemble is shown to exist for a fairly wide class of spin systems and quantum gases. The entropy is set equal to the logarithm of the number of eigenstates in an energy interval which increases linearly with the size of the system, but is otherwise arbitrary. The limiting entropy per unit volume agrees with that calculated in the canonical formalism, and possesses certain convexity properties required for thermodynamic stability. A precise criterion, in terms of the energy spectra of large systems, is given for determining the limit of the thermodynamic entropy as the temperature approaches zero. This is not determined by the degeneracy of the ground state, contrary to the discussion of the ``third law of thermodynamics'' found in some textbooks.
The thesis consists of five major parts or chapters, the first of which is an introduction and review relating the field of investigation to problems in quantum field theory and statistical mechanics.Although the thesis generally deals with eigenvalue bounding techniques, these methods are applied with a view to calculating the critical properties of infinite systems [7].The approach advocated in the thesis intends the use of approximate methods to calculate the thermodynamics of large, but finite lattices.Finite size scaling [3] can then be used to estimate the bulk system thermodynamics, especially critical phenomena, from the approximate large lattice data.The approximations used include projected mean fields [5], for both ground and excited states, correlated product wave functions [6], which are extended to kink states, and blocking approximations [2].Part of this work is motivated by the promise these wave functions have in their application to variationally guided Monte Carlo methods for finite lattices [4], Also, it is shown that the critical indices predicted by the finite size rescaling formalism, are left invariant by the application of an approximate (blocking) renormalisation group to the finite lattices involved.Moreover, this invariance of the finite size rescaling equations is used to define a sequence transformation suitable for improving