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arXiv:quant-ph/0408061 · Physical Review A

Potential harmonics expansion method for trapped interacting bosons: Inclusion of two-body correlation

Tapan Kumar Das, Barnali Chakrabarti

Published Dec 1, 2004• 54 citations
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Abstract

We study a system of $A$ identical interacting bosons trapped by an external field by solving ab initio the many-body Schr\"odinger equation. A complete solution by using, for example, the traditional hyperspherical harmonics (HH) basis develops serious practical problems due to the large degeneracy of HH basis. Symmetrization of the wave function, calculation of the matrix elements, etc., become an immensely formidable task as $A$ increases. Instead of the HH basis, here we use a new basis, called ``potential harmonics'' (PH) basis, which is a subset of HH basis. We assume that the contribution to the orbital and grand orbital [in $3(A\ensuremath{-}1)$-dimensional space of the reduced motion] quantum numbers comes only from the interacting pair. This implies inclusion of two-body correlations only and disregard of all higher-body correlations. Such an assumption is ideally suited for the Bose-Einstein condensate (BEC), which is required, for experimental realization of BEC, to be extremely dilute. Hence three and higher-body collisions are almost totally absent. Unlike the $(3A\ensuremath{-}4)$ hyperspherical variables in HH basis, the PH basis involves only three active variables, corresponding to three quantum numbers---the orbital $l$, azimuthal $m$, and the grand orbital $2K+l$ quantum numbers for any arbitrary $A$. It drastically reduces the number of coupled equations and calculation of the potential matrix becomes tremendously simplified, as it involves integrals over only three variables for any $A$. One can easily incorporate realistic atom-atom interactions in a straightforward manner. We study the ground and excited state properties of the condensate for both attractive and repulsive interactions for various particle number. The ground state properties are compared with those calculated from the Gross-Pitaevskii equation. We notice that our many-body results converge towards the mean field results as the particle number increases.

DOI
10.1103/physreva.70.063601

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We study a system of AAA identical interacting bosons trapped by an external field by solving ab initio the many-body Schr"odinger equation. A complete solution by using, for example, the traditional hyperspherical harmonics (HH) basis develops serious practical problems due to the large degeneracy of HH basis. Symmetrization of the wave function, calculation of the matrix elements, etc., become an immensely formidable task as AAA increases. Instead of the HH basis, here we use a new basis, called ``potential harmonics'' (PH) basis, which is a subset of HH basis. We assume that the contribution to the orbital and grand orbital [in 3(A\ensuremath−1)3(A\ensuremath{-}1)3(A\ensuremath−1)-dimensional space of the reduced motion] quantum numbers comes only from the interacting pair. This implies inclusion of two-body correlations only and disregard of all higher-body correlations. Such an assumption is ideally suited for the Bose-Einstein condensate (BEC), which is required, for experimental realization of BEC, to be extremely dilute. Hence three and higher-body collisions are almost totally absent. Unlike the (3A\ensuremath−4)(3A\ensuremath{-}4)(3A\ensuremath−4) hyperspherical variables in HH basis, the PH basis involves only three active variables, corresponding to three quantum numbers---the orbital lll, azimuthal mmm, and the grand orbital 2K+l2K+l2K+l quantum numbers for any arbitrary AAA. It drastically reduces the number of coupled equations and calculation of the potential matrix becomes tremendously simplified, as it involves integrals over only three variables for any AAA. One can easily incorporate realistic atom-atom interactions in a straightforward manner. We study the ground and excited state properties of the condensate for both attractive and repulsive interactions for various particle number. The ground state properties are compared with those calculated from the Gross-Pitaevskii equation. We notice that our many-body results converge towards the mean field results as the particle number increases.
A formal proof is given that for NNN-boson systems in which two-body interaction potentials are described by a single Gaussian the ratio of higher-order to the lowest-order hyper-radial potentials decreases at $N\ensuremath{\rightarrow}\ensuremath{\infty}$ as ${N}^{\ensuremath{-}1/2}$ or faster. As a result, for such potentials, the convergence of binding energies for ground and several lowest excited states, obtained in expansion of the NNN-body wave function over the hyperspherical-harmonics basis, improves with increasing number of bosons. For a phenomenological three-body repulsive potential, introduced to account for the missing hard core, the ratio of higher-order to lowest-order hyper-radial potential, corresponding to this three-body potential, also decreases as ${N}^{\ensuremath{-}1/2}$ or faster when $N\ensuremath{\rightarrow}\ensuremath{\infty}$. Although adding the three-body contributions leads to increased influence from the total nondiagonal couplings around the node of the lowest hyper-radial potential, the arguments are given that this should not dramatically deteriorate the convergence if the range of repulsion is properly chosen. This means that the hyperspherical-harmonics expansion with soft two-body and repulsive three-body effective forces may become an attractive tool for studying the spectra of many-body systems. It is suggested that fine tuning of the three-body repulsion to reproduce the binding energies over a large region of NNN is possible. In particular, it has been shown that an NNN-independent choice for the three-body repulsion exists for which the ground-state binding energies of $N\ensuremath{\le}112$ atoms of helium, obtained in the lowest-order approximation of the hyperspherical-harmonics expansion, are close to the prediction of the Green's function Monte Carlo method with a hard-core He-He potential.
We formulate a method to study two-body correlations in a system of N identical bosons interacting via central two-body potentials. We use the adiabatic hyperspherical approach and assume a Faddeev-like decomposition of the wave function. For a fixed hyperradius we derive variationally an optimal integro-differential equation for the hyperangular eigenvalue and wave function. This equation reduces substantially by assuming the interaction range much smaller than the size of the N-body system. At most, one-dimensional integrals then remain. We view a Bose-Einstein condensate pictorially as a structure in the landscape of the potential given as a function of the one-dimensional hyperradial coordinate. The quantum states of the condensate can be located in one of the two potential minima. We derive and discuss properties of the solutions and illustrate with numerical results. The correlations lower the interaction energy substantially. The new multibody Efimov states are solutions independent of details of the two-body potential. We compare with mean-field results and available experimental data.
The stability of trapped interacting bosons with attractive interactions is studied using an approximate many-body calculation. Instead of using the traditional hyperspherical harmonics expansion method we prescribe a potential harmonics expansion method (PHEM). The justification of the use of PHEM in connection with dilute condensates is presented. The choice of a correlation function is justified as it correctly reproduces the short-range two-body correlation in the wavefunction as also the correct value of the s -wave scattering length ( a s ). Applications to 7 Li and 85 Rb condensates with the realistic van der Waals interaction give good agreement with the Rice and JILA experiments, respectively. The JILA experiment used controlled collapse of the 85 Rb condensate for different values of a s . Our calculations agree with the experimental results within the experimental error bars.
We use the assumption that the potential for the AAA-boson system can be written as a sum of pairwise acting forces to decompose the wave function into Faddeev components that fulfill a Faddeev type equation. Expanding these components in terms of potential harmonic (PH) polynomials and projecting on the potential basis for a specific pair of particles results in a two-variable integro-differential equations suitable for AAA-boson bound-state studies. The solution of the equation requires the evaluation of Jacobi polynomials ${P}_{K}^{\ensuremath{\alpha},\ensuremath{\beta}}(x)$ and of the weight function W(z)W(z)W(z) which give severe numerical problems for very large AAA. However, using appropriate limits for $A\ensuremath{\rightarrow}\ensuremath{\infty}$ we obtain a variant equation which depends only on the input two-body interaction, and the kernel in the integral part has a simple analytic form. This equation can be readily applied to a variety of bosonic systems such as microclusters of noble gasses. We employ it to obtain results for $A\ensuremath{\in}(10\ensuremath{-}100)$ 87Rb^{87}\mathrm{Rb}87Rb atoms interacting via interatomic interactions and confined by an externally applied trapping potential Vtrap(r){V}_{\mathrm{trap}}(r)Vtrap​(r). Our results are in excellent agreement with those previously obtained using the potential harmonic expansion method (PHEM) and the diffusion Monte Carlo (DMC) method.
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.
A two-body correlated basis set is used to develop a many-body theory which is valid for any number of bosons in the trap. The formalism incorporates the van der Waals interaction and two-body correlations in an exact way. The theory has successfully been applied to Bose-Einstein condensates---dilute weakly interacting and also dilute but having a large scattering length. Even in the extreme dilute condition, we observe the breakdown of the shape-independent approximation and the interatomic correlation plays an important role in the large particle-number limit. This correlated many-body calculation can handle, within the two-body correlation approximation, the entire range of atom number of experimentally achieved condensates. Next we successfully push the basis function for large scattering lengths where the mean-field results are manifestly bad. The sharp increase in correlation energy clearly shows the beyond-mean-field effect. We also calculate one-particle densities for various scattering lengths and particle numbers. Our many-body calculation exhibits the finite-size effect in the one-body density.