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arXiv:cond-mat/0001349 · Journal of Physics A Mathematical and General

Lattice computation of energy moments in canonical and Gaussian quantum statistics

Jani Lukkarinen

Published Jun 2, 2000• 0 citations
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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 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.

DOI
10.1088/0305-4470/33/23/302

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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 introduce a quantum Monte Carlo method at finite temperature for interacting fermionic models in the canonical ensemble, where the conservation of the particle number is enforced. Although general thermodynamic arguments ensure the equivalence of the canonical and the grand-canonical ensembles in the thermodynamic limit, their approach to the infinite-volume limit is distinctively different. Observables computed in the canonical ensemble generically display a finite-size correction proportional to the inverse volume, whereas in the grand-canonical ensemble the approach is exponential in the ratio of the linear size over the correlation length. We verify these predictions by quantum Monte Carlo simulations of the Hubbard model in one and two dimensions in the grand-canonical and the canonical ensemble. We prove an exact formula for the finite-size part of the free energy density, energy density and other observables in the canonical ensemble and relate this correction to a susceptibility computed in the corresponding grand-canonical ensemble. This result is confirmed by an exact computation of the one-dimensional classical Ising model in the canonical ensemble, which for classical models corresponds to the so-called fixed-magnetization ensemble. Our method is useful for simulating finite systems which are not coupled to a particle bath, such as in nuclear or cold atom physics.
We develop and test Quantum Monte Carlo algorithms that use a"twist" or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the thermodynamic limit than periodic boundary conditions for properties involving the kinetic energy and has the same computational complexity. We determine exponents for the rate of convergence to the thermodynamic limit for the components of the energy of coulomb systems. We show results with twist averaged variational Monte Carlo on free particles, the Stoner model and the electron gas using Hartree-Fock, Slater-Jastrow, and three-body and backflow wave function. We also discuss the use of twist averaging in the grand canonical ensemble, and numerical methods to accomplish the twist averaging.
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and atoms are restricted to the sites of a one-dimensional lattice. A path integral formalism is developed within the context of the canonical ensemble in which the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. For the case of a free particle, analytical expressions for the energy, its fluctuations, and the qp-qp correlation function are derived and compared with the Monte Carlo simulations. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp for a periodic interaction potential, forcing the qp to occupy extended states. We consider a striped potential in one dimension, where every other lattice site is occupied by an atom with potential ε, and every other lattice site is empty. This potential serves as a stress test for the path integral formalism because of its rapid site-to-site variation. An analytical solution was determined in this case by utilizing Bloch's theorem due to the periodicity of the potential. Comparisons of the potential energy, the total energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the analytical calculations.
The equilibrium properties of a single quantum particle (qp) interacting with a classical gas for a wide range of temperatures that explore the system's behavior in the classical as well as in the quantum regime is investigated. Both the qp and the atoms are restricted to sites on a one-dimensional lattice. A path integral formalism developed within the context of the canonical ensemble is utilized, where the qp is represented by a closed, variable-step random walk on the lattice. Monte Carlo methods are employed to determine the system's properties. To test the usefulness of the path integral formalism, the Metropolis algorithm is employed to determine the equilibrium properties of the qp in the context of a square well potential, forcing the qp to occupy bound states. We consider a one-dimensional square well potential where all atoms on the lattice are occupied with one atom with an on-site potential except for a contiguous set of sites of various lengths centered at the middle of the lattice. Comparison of the potential energy, the energy fluctuations, and the correlation function are made between the results of the Monte Carlo simulations and the numerical calculations.