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BOSE-EINSTEIN CONDENSATION IN TRAPS: A QUANTUM MONTE CARLO STUDY

Jonathan L. DuBois

Published Jan 1, 2002• 1 citation

Abstract

We evaluate the zero temperature properties and Bose-Einstein condensation (BEC) of hard sphere bosons in a harmonic trap using Quantum Monte Carlo methods. The chief purpose of this work is to go beyond the dilute limit, to test the limits of the Gross-Pitaevskii equation and related mean field approximations and to explore the role of interactions in determining the zero temperature properties of the trapped Bose gas. The density is increased by adjusting both the number of trapped bosons, N , and the s-wave scattering length, a, to study systems from the highly dilute region corresponding to early experiments in trapped BEC [2, 3] up to liquid He densities and beyond. Rather than relying on the perturbative Bogoliubov approximation (which assumes a large condensate fraction) to describe the condensate, we use the one-body density matrix (OBDM) formulation of BEC so that the properties of the condensate for systems with arbitrarily large interactions may be studied. In this formulation of BEC, condensate properties are obtained by diagonalizing the OBDM and obtaining the corresponding single particle “natural orbitals” and their occupation numbers for the system. The condensate wave function and condensate fraction are then obtained from the single particle orbital(s) with macroscopic occupation (N0 >> 1). Within this framework, we calculate the effects of interactions and increased density on the ground state energy, the density profile, the momentum distribution, the condensate fraction and condensate “wave-function” and several other properties.

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The Bose-Einstein condensation of correlated atoms in a trap is studied by examining the effect of inter-particle correlations to one-body properties of atomic systems at zero temperature using a simplified formula for the correlated two body density distribution. Analytical expressions for the density distribution and rms radius of the atomic systems are derived using four different expressions of Jastrow type correlation function. In one case, in addition, the one-body density matrix, momentum distribution and kinetic energy are calculated analytically, while the natural orbitals and natural occupation numbers are also predicted in this case. Simple approximate expressions for the mean square radius and kinetic energy are also given.

HNPS Advances in Nuclear Physics•Dec 5, 2019•0 citations

We evaluate the zero temperature properties and Bose-Einstein condensation (BEC) of hard sphere bosons in a harmonic trap using Quantum Monte Carlo methods. The chief purpose of this work is to go beyond the dilute limit, to test the limits of the Gross-Pitaevskii equation and related mean field approximations and to explore the role of interactions in determining the zero temperature properties of the trapped Bose gas. The density is increased by adjusting both the number of trapped bosons, N , and the s-wave scattering length, a, to study systems from the highly dilute region corresponding to early experiments in trapped BEC [2, 3] up to liquid He densities and beyond. Rather than relying on the perturbative Bogoliubov approximation (which assumes a large condensate fraction) to describe the condensate, we use the one-body density matrix (OBDM) formulation of BEC so that the properties of the condensate for systems with arbitrarily large interactions may be studied. In this formulation of BEC, condensate properties are obtained by diagonalizing the OBDM and obtaining the corresponding single particle “natural orbitals” and their occupation numbers for the system. The condensate wave function and condensate fraction are then obtained from the single particle orbital(s) with macroscopic occupation (N0 >> 1). Within this framework, we calculate the effects of interactions and increased density on the ground state energy, the density profile, the momentum distribution, the condensate fraction and condensate “wave-function” and several other properties.

We investigate the properties of hard-core bosons in harmonic traps over a wide range of densities. Bose-Einstein condensation is formulated using the one-body density matrix (OBDM) which is equally valid at low and high densities. The OBDM is calculated using diffusion Monte Carlo methods and it is diagonalized to obtain the ``natural'' single-particle orbitals and their occupation, including the condensate fraction. At low boson density, ${\mathrm{na}}^{3}<{10}^{\ensuremath{-}5},$ where

n=N/V

and a is the hard-core diameter, the condensate is localized at the center of the trap. As

{\mathrm{na}}^{3}

increases, the condensate moves to the edges of the trap. At high density, it is localized at the edges of the trap. At ${\mathrm{na}}^{3}<~{10}^{\ensuremath{-}4},$ the Gross-Pitaevskii theory of the condensate describes the whole system within

1%.

At ${\mathrm{na}}^{3}\ensuremath{\approx}{10}^{\ensuremath{-}3},$ corrections are

3%

to the Grass-Pitaevskii energy but

30%

to the Bogoliubov prediction of the condensate depletion. At ${\mathrm{na}}^{3}\ensuremath{\gtrsim}{10}^{\ensuremath{-}2},$ mean-field theory fails. At ${\mathrm{na}}^{3}\ensuremath{\gtrsim}0.1,$ the bosons behave more like a liquid

3%

droplet than a trapped boson gas.

Several properties of trapped hard-sphere bosons are evaluated using variational Monte Carlo techniques. A trial wave function composed of a renormalized single-particle Gaussian and a hard-sphere Jastrow function for pair correlations is used to study the sensitivity of condensate and noncondensate properties to the hard-sphere radius and the number of particles. Special attention is given to diagonalizing the one-body density matrix and obtaining the corresponding single-particle natural orbitals and their occupation numbers for the system. The condensate wave function and condensate fraction are then obtained from the single-particle orbital with the highest occupation. The effect of interaction on other quantities such as the ground-state energy, the mean radial displacement, and the momentum distribution is calculated as well. Results are compared with mean-field theory in the dilute limit.

The ground-state properties of a system with a small number of interacting bosons over a wide range of densities are investigated. The system is confined in a two-dimensional isotropic harmonic trap, where the interaction between bosons is treated as a hard-core potential. By using variational Monte Carlo method, we diagonalize the one-body density matrix of the system to obtain the ground-state energy, condensate wavefunction and the condensate fraction. We find that in the dilute limit the depletion of central condensate in the 2D system is larger than in a 3D system for the same interaction strength; however as the density increases, the depletion at the centre of 2D trap will be equal to or even lower than that at the centre of 3D trap, which is in agreement with the anticipated in Thomas–Fermi approximation. In addition, in the 2D system the total condensate depletion is still larger than in a 3D system for the same scattering length.

The diffusion Monte Carlo method is applied to describe a trapped atomic Bose-Einstein condensate at zero temperature, fully quantum mechanically and nonperturbatively. For low densities, ${n(0)a}^{3}<~2\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}3}$

[n(0),

peak density; a, s-wave scattering length], our calculations confirm that the exact ground-state energy for a sum of two-body interactions depends to a good approximation on only the atomic-physics parameter a, and no other details of the two-body model potential. Corrections to the mean-field Gross-Pitaevskii energy range from being essentially negligible to about 20% for

N=2--50

particles in the trap with positive s-wave scattering length

a=100--10000\mathrm{a}.\mathrm{u}.

Our numerical calculations confirm that inclusion of an additional effective potential term in the mean-field equation, which accounts for quantum fluctuations [see, e.g., E. Braaten and A. Nieto, Phys. Rev. B 56, 14 745 (1997)], leads to a greatly improved description of trapped Bose gases.

We consider an interacting, dilute Bose gas trapped in a harmonic potential at a positive temperature. The system is analyzed in a combination of a thermodynamic and a Gross–Pitaevskii (GP) limit where the trap frequency

{\omega}

, the temperature T, and the particle number N are related by

{N \sim (T / \omega)^{3} \to\infty}

while the scattering length is so small that the interaction energy per particle around the center of the trap is of the same order of magnitude as the spectral gap in the trap. We prove that the difference between the canonical free energy of the interacting gas and the one of the noninteracting system can be obtained by minimizing the GP energy functional. We also prove Bose–Einstein condensation in the following sense: The one-particle density matrix of any approximate minimizer of the canonical free energy functional is to leading order given by that of the noninteracting gas but with the free condensate wavefunction replaced by the GP minimizer.

The Bose-Einstein condensation of correlated atoms in a trap is studied by examining the effect of inter-particle correlations to one-body properties of atomic systems at zero temperature using a simplified formula for the correlated two body density distribution. Analytical expressions for the density distribution and rms radius of the atomic systems are derived using four different expressions of Jastrow type correlation function. In one case, in addition, the one-body density matrix, momentum distribution and kinetic energy are calculated analytically, while the natural orbitals and natural occupation numbers are also predicted in this case. Simple approximate expressions for the mean square radius and kinetic energy are also given.