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arXiv:cond-mat/0506219 · Physical Review A

Correlation effects in the ground state of trapped atomic Bose gases

Wirawan Purwanto, Shiwei Zhang

Published Nov 10, 2005• 30 citations
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Abstract

We study the effects of many-body correlations in trapped ultracold atomic Bose gases. We calculate the ground state of the gas using a ground-state auxiliary-field quantum Monte Carlo (QMC) method [Phys. Rev. E 70, 056702 (2004)]. We examine the properties of the gas, such as the energetics, condensate fraction, real-space density, and momentum distribution, as a function of the number of particles and the scattering length. We find that the mean-field Gross-Pitaevskii (GP) approach gives qualitatively incorrect result of the kinetic energy as a function of the scattering length. We present detailed QMC data for the various quantities, and discuss the behavior of GP, modified GP, and the Bogoliubov method under a local density approximation (LDA).

DOI
10.1103/physreva.72.053610

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We study the effects of many-body correlations in trapped ultracold atomic Bose gases. We calculate the ground state of the gas using a ground-state auxiliary-field quantum Monte Carlo (QMC) method [Phys. Rev. E 70, 056702 (2004)]. We examine the properties of the gas, such as the energetics, condensate fraction, real-space density, and momentum distribution, as a function of the number of particles and the scattering length. We find that the mean-field Gross-Pitaevskii (GP) approach gives qualitatively incorrect result of the kinetic energy as a function of the scattering length. We present detailed QMC data for the various quantities, and discuss the behavior of GP, modified GP, and the Bogoliubov method under a local density approximation (LDA).
We formulate a quantum Monte Carlo (QMC) method for calculating the ground state of many-boson systems. The method is based on a field-theoretical approach, and is closely related to existing fermion auxiliary-field QMC methods which are applied in several fields of physics. The ground-state projection is implemented as a branching random walk in the space of permanents consisting of identical single-particle orbitals. Any single-particle basis can be used, and the method is in principle exact. We apply this method to an atomic Bose gas, where the atoms interact via an attractive or repulsive contact two-body potential parametrized by the s-wave scattering length. We choose as the single-particle basis a real-space grid. We compare with exact results in small systems, and arbitrarily-sized systems of untrapped bosons with attractive interactions in one dimension, where analytical solutions exist. Our method provides a way to systematically improve upon the mean-field Gross-Pitaevskii (GP) method while using the same framework, capturing interaction and correlation effects with a stochastic, coherent ensemble of non-interacting solutions. to study the role of many-body correlations in the ground state, we examine the properties of the gas, such as the energetics, condensate fraction, and the density and momentum distributions as a function of the number of particles and the scattering length, both in the homogenous and trapped gases. Results are presented for systems with up to 1000 bosons. Comparing our results to the mean-field GP results, we find significant departure from mean field at large positive scattering lengths. The many-body correlations tend to increase the kinetic energy and reduce the interaction energy compared to GP. In the trapped gases, this results in a qualitatively different behavior as a function of the scattering length. Possible experimental observation is discussed.
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),[n(0),[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−−50N=2--50N=2−−50 particles in the trap with positive s-wave scattering length a=100−−10000a.u.a=100--10000\mathrm{a}.\mathrm{u}.a=100−−10000a.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 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 formulate a quantum Monte Carlo (QMC) method for calculating the ground state of many-boson systems. The method is based on a field-theoretical approach, and is closely related to existing fermion auxiliary-field QMC methods which are applied in several fields of physics. The ground-state projection is implemented as a branching random walk in the space of permanents consisting of identical single-particle orbitals. Any single-particle basis can be used, and the method is in principle exact. We illustrate this method with a trapped atomic boson gas, where the atoms interact via an attractive or repulsive contact two-body potential. We choose as the single-particle basis a real-space grid. We compare with exact results in small systems and arbitrarily sized systems of untrapped bosons with attractive interactions in one dimension, where analytical solutions exist. We also compare with the corresponding Gross-Pitaevskii (GP) mean-field calculations for trapped atoms, and discuss the close formal relation between our method and the GP approach. Our method provides a way to systematically improve upon GP while using the same framework, capturing interaction and correlation effects with a stochastic, coherent ensemble of noninteracting solutions. We discuss various algorithmic issues, including importance sampling and the back-propagation technique for computing observables, and illustrate them with numerical studies. We show results for systems with up to N approximately 400 bosons.
We introduce a family of correlated trial wave functions for the NNN-particle ground state of an interacting Bose gas in a harmonic trap. For large NNN, the correlations lead to a relative energy decrease of a fraction 3/5N3/5N3/5N, compared to mean field Gross-Pitaevskii theory. The kinetic energy in the weakly confining direction turns out to be most sensitive to our correlations and, remarkably, is higher by as much as a few per cent for condensates with atom numbers of a few thousand. Thus, the predicted deviations from Gross-Pitaevskii theory originating from ground state correlations might be observed in momentum distribution measurements of small condensates.
We study the ground-state properties of dilute Bose gas confined to both isotropic and anisotropic traps to assess the accuracy of Gross-Pitaevskii (GP) theory. To go beyond GP approximation we use Huang-Yang theory of interatomic interaction energy for hard-sphere Bose gas and use a variational method to solve the resulting modified GP equation. We also make an analytic estimate of the corrections due to higher-order terms in the interatomic interaction energy. We find that the corrections are of the order of 1 percent. However, there is a qualitative change in the density profile due to presence of logarithimic term in the interaction energy for large N (number of atoms)