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arXiv:cond-mat/0508674 · Journal of Physics A Mathematical and General

Calculation of the microcanonical temperature for the classical Bose field

Matthew J. Davis, P. B. Blakie

Published Nov 16, 2005• 26 citations
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Abstract

The ergodic hypothesis asserts that a classical mechanical system will in time visit every available configuration in phase space. Thus, for an ergodic system, an ensemble average of a thermodynamic quantity can equally well be calculated by a time average over a sufficiently long period of dynamical evolution. In this paper we describe in detail how to calculate the temperature and chemical potential from the dynamics of a microcanonical classical field, using the particular example of the classical modes of a Bose-condensed gas. The accurate determination of these thermodynamics quantities is essential in measuring the shift of the critical temperature of a Bose gas due to non-perturbative many-body effects.

DOI
10.1088/0305-4470/38/48/001

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The ergodic hypothesis asserts that a classical mechanical system will in time visit every available configuration in phase space. Thus, for an ergodic system, an ensemble average of a thermodynamic quantity can equally well be calculated by a time average over a sufficiently long period of dynamical evolution. In this paper we describe in detail how to calculate the temperature and chemical potential from the dynamics of a microcanonical classical field, using the particular example of the classical modes of a Bose-condensed gas. The accurate determination of these thermodynamics quantities is essential in measuring the shift of the critical temperature of a Bose gas due to non-perturbative many-body effects.
We show that the projected Gross-Pitaevskii equation (PGPE) can be mapped exactly onto Hamilton's equations of motion for classical position and momentum variables. Making use of this mapping, we adapt techniques developed in statistical mechanics to calculate the temperature and chemical potential of a classical Bose field in the microcanonical ensemble. We apply the method to simulations of the PGPE, which can be used to represent the highly occupied modes of Bose condensed gases at finite temperature. The method is rigorous, valid beyond the realms of perturbation theory, and agrees with an earlier method of temperature measurement for the same system. Using this method we show that the critical temperature for condensation in a homogeneous Bose gas on a lattice with a uv cutoff increases with the interaction strength. We discuss how to determine the temperature shift for the Bose gas in the continuum limit using this type of calculation, and obtain a result in agreement with more sophisticated Monte Carlo simulations. We also consider the behavior of the specific heat.
Within the classical field model, we find that the phase of a uniform Bose-Einstein condensate at nonzero temperature undergoes a true diffusive motion in the microcanonical ensemble, the variance of the condensate phase change between time zero and time ttt growing linearly in ttt. The phase diffusion coefficient obeys a simple scaling law in the double thermodynamic and Bogoliubov limit. We construct an approximate calculation of the diffusion coefficient, in fair agreement with the numerical results over the considered temperature range, and we extend this approximate calculation to the quantum field.
A classical field approximation to the finite temperature microcanonical thermodynamics of weakly interacting Bose gases is applied to the idealized case of atoms confined in a box with periodic boundary conditions. The whole isolated system is described by a set of classical amplitudes. We show that if the system is in equilibrium the classical amplitudes follow the equipartition theorem which allows us to assign a unique temperature to each given energy state. We also analyse the spectral properties of classical amplitudes and obtain nonperturbative results for the chemical potential as well as temperature-dependent Bogoliubov frequencies and their damping rates. Where available, we make comparison with the analytical estimates of these quantities.
We present a new exact method to numerically compute the thermodynamical properties of an interacting Bose gas in the canonical ensemble. As in our previous paper (Carusotto I, Castin Y and Dalibard J 2001 Phys. Rev. A 63 023606), we write the density operator ρ as an average of Hartree dyadics | N :ϕ 1 ⟩⟨ N :ϕ 2 | and we find stochastic evolution equations for the wavefunctions ϕ 1,2 such that the exact imaginary-time evolution of ρ is recovered after averaging over noise. In this way, the thermal equilibrium density operator can be obtained for any temperature T . The method is then applied to study the thermodynamical properties of a homogeneous one-dimensional N -boson system: although Bose-Einstein condensation cannot occur in the thermodynamical limit, a macroscopic occupation of the lowest mode of a finite system is observed at sufficiently low temperatures. If k B T >>µ, the main effect of interactions is to suppress density fluctuations and to reduce their correlation length. Different effects such as a spatial antibunching of the atoms are predicted for the opposite k B T ⩽µ regime. Our exact stochastic calculations have been compared with existing approximate theories.
We study fluctuations of the number of Bose condensed atoms in a weakly interacting homogeneous and trapped gases. For a homogeneous system we apply the particle-number-conserving formulation of the Bogoliubov theory and calculate the condensate fluctuations within the canonical and the microcanonical ensembles. We demonstrate that, at least in the low-temperature regime, predictions of the particle-number-conserving and traditional, nonconserving theory are identical, and lead to the anomalous scaling of fluctuations. Furthermore, the microcanonical fluctuations differ from the canonical ones by a quantity which scales normally in the number of particles, thus predictions of both ensembles are equivalent in the thermodynamic limit. We observe a similar behavior for a weakly interacting gas in a harmonic trap. This is in contrast to the trapped, ideal gas, where microcanonical and canonical fluctuations are different in the thermodynamic limit.
We study the Bose-Einstein condensation phase transition in a weakly interacting gas through a perturbative analysis of finite systems. In both the grand canonical and the canonical ensembles, perturbation theory suffers from infrared divergences and cannot directly determine the transition temperature in the thermodynamic limit. However, in conjunction with finite-size scaling, perturbation theory provides a powerful calculation tool. Here we use this combination of perturbation theory and scaling to estimate a shift in the transition temperature in the canonical ensemble consistent with grand canonical calculations.