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Physical Review B

PIMC Simulation of Ps Annihilation: From Micro to Mesopores

Amy L. R. Bug, Philip A. Sterne

Published Aug 23, 2005• 2 citations
OpenAlex

Abstract

Path Integral Monte Carlo (PIMC) can reproduce the results of simple analytical calculations in which a single quantum particle is used to represent positronium within an idealized, spherical pore. Our calculations improve on this approach by explicitly treating the positronium as a two-particle e{sup -}, e{sup +} system interacting via the Coulomb interaction. We study the lifetime and the internal contact density, {kappa}, which controls the self-annihilation behavior, for positronium in model spherical pores, as a function of temperature and pore size. We compare the results with both PIMC and analytical calculations for a single-particle model.

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Path Integral Monte Carlo (PIMC) can reproduce the results of simple analytical calculations in which a single quantum particle is used to represent positronium within an idealized, spherical pore. Our calculations improve on this approach by explicitly treating the positronium as a two-particle e{sup -}, e{sup +} system interacting via the Coulomb interaction. We study the lifetime and the internal contact density, {kappa}, which controls the self-annihilation behavior, for positronium in model spherical pores, as a function of temperature and pore size. We compare the results with both PIMC and analytical calculations for a single-particle model.
A novel path integral Monte Carlo (PIMC) approach for correlated many-particle systems with arbitrary pair interaction in continuous space at low temperatures is presented. It is based on a representation of the N -particle density operator in a basis of (anti-)symmetrized N -particle states (configurations of occupation numbers). The path integral is transformed into a sum over trajectories with the same topology and, finally, the limit of M →∞ , where M is the number of high-temperature factors, is analytically performed. This yields exact expressions for the thermodynamic quantities and allows to perform efficient simulations for fermions at low temperature and weak to moderate coupling. Our method is expected to be applicable to dense quantum plasmas in the regime of strong degeneracy where conventional PIMC fails due to the fermion sign problem. c
Bose-Einstein condensation has been experimentally found to take place in finite trapped systems when one of the confining frequencies is increased until the gas becomes effectively two-dimensional (2D). We confirm the plausibility of this result by performing path-integral Monte Carlo (PIMC) simulations of trapped Bose gases of increasing anisotropy and comparing them to the predictions of finite-temperature many-body theory. PIMC simulations provide an essentially exact description of these systems; they yield the density profile directly and provide two different estimates for the condensate fraction. For the ideal gas, we find that the PIMC column density of the squeezed gas corresponds quite accurately to that of the exact analytic solution and, moreover, is well mimicked by the density of a 2D gas at the same temperature; the two estimates for the condensate fraction bracket the exact result. For the interacting case, we find 2D Hartree-Fock solutions whose density profiles coincide quite well with the PIMC column densities and whose predictions for the condensate fraction are again bracketed by the PIMC estimates.
A rigorous expression for the partition function of N identical fermions with spin 1/2 is obtained in a form suitable for a path-integral Monte Carlo (PIMC) simulation of a many-electron system at a finite temperature. A sum over permutations is reduced to a sum over classes with readily determinable factors. A distribution over projections and values of the total spin is also obtained, enabling PIMC calculations of spin-dependent quantities. An MC algorithm is proposed which accounts simultaneously for all types of trajectory linkages. A test calculation, four electrons in a spherical cavity with a radius of 1 nm at a temperature of 300--2000 K, is performed.
Being motivated by the surge of fermionic quantum Monte Carlo simulations at finite temperature, we present a detailed analysis of the permutation-cycle properties of path integral Monte Carlo (PIMC) simulations of degenerate electrons. Particular emphasis is put onto the uniform electron gas in the warm dense matter regime. We carry out PIMC simulations of up to N = 100 electrons and investigate exchange-cycle frequencies, which are found not to follow any simple exponential law even in the case of ideal fermions due to the finite size of the simulation box. Moreover, we introduce a permutation-cycle correlation function, which allows us to analyze the joint probability to simultaneously find cycles of different lengths within a single configuration. Again, we find that finite-size effects predominate the observed behavior. Finally, we briefly consider an inhomogeneous system, namely, electrons in a 2D harmonic trap. We expect our results to be of interest for the further development of fermionic PIMC methods, in particular, to alleviate the notorious fermion sign problem.
We study systems of particles with varying numbers of distinguishable species ranging from 4-species to the N-species limit, where N is the number of particles in the system itself. We examine these systems using various powerful simulation techniques that belong to the quantum Monte Carlo (QMC) family. The N-species limit is studied via Path Integral Monte Carlo (PIMC), which is a finite temperature, non-perturbative technique. At this limit, we explore the viability of two different thermal density matrices for systems that interact via hard-sphere, hard-cavity potentials. We then study the impact of finite-size effects on calculations of the energy, pressure and specific heat of the system when reaching the thermodynamic limit under periodic boundary conditions. We then move to studying a 4-species fermionic system using Variational Monte Carlo (VMC) and Diffusion Monte Carlo (DMC), which are ground state techniques. We apply these methods to the clustering problem of 4-particle and 8-particle systems. While the 4-particle, 4-species system is relatively simple to calculate as it is physically identical to a bosonic system of 4-particles, the 8-particle fermi system is more complicated. We detail the process of simulating a bound 8-particle state with respect to decay into two independent 4-particle clusters with DMC for the first time.
We propose a new method to calculate ground state position dependent observables in quantum many-body systems. The method, which we call the path-integral diffusion Monte Carlo (PI-DMC) method, is essentially a combination of path-integral Monte Carlo (PIMC) and diffusion Monte Carlo (DMC) methods. The distribution resulting from a DMC simulation is further propagated in imaginary time by PIMC sampling. Tests of the new method for simple cases such as the harmonic oscillator, a double well, and a set of ten coupled harmonic oscillators show that the results for several observables converge rapidly to the exact result.