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Physical Review A

Jastrow wave function for condensed phases of Bose particles: Hard-sphere system

C. De Michelis, G. L. Masserini, L. Reatto

Published Jul 1, 1978• 21 citations
Publisher

Abstract

By a Monte Carlo variational calculation, it is shown that the description of the ground-state properties of a hard-sphere Bose system is improved if the Jastrow wave function contains a correlation structure at distances intermediate between the first and the second shell of neighbors. We relate these correlations to the zero-point motion of rotons. We predict that the oscillations of the structure factor $S(k)$ and of the radial distribution function $g(r)$ increase at finite temperatures. Such intermediate-distance correlations improve the description of the solid phase by a Jastrow wave function, but the description is still not satisfactory compared to localized wave functions. Backflow associated with rotons induces explicit three-particle correlations in the wave function, and a new form for such correlations is proposed for variational calculation for $^{4}\mathrm{He}$.

DOI
10.1103/physreva.18.296

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Physical Review B•Mar 16, 2007•6 citations
By a Monte Carlo variational calculation, it is shown that the description of the ground-state properties of a hard-sphere Bose system is improved if the Jastrow wave function contains a correlation structure at distances intermediate between the first and the second shell of neighbors. We relate these correlations to the zero-point motion of rotons. We predict that the oscillations of the structure factor S(k)S(k)S(k) and of the radial distribution function g(r)g(r)g(r) increase at finite temperatures. Such intermediate-distance correlations improve the description of the solid phase by a Jastrow wave function, but the description is still not satisfactory compared to localized wave functions. Backflow associated with rotons induces explicit three-particle correlations in the wave function, and a new form for such correlations is proposed for variational calculation for 4He^{4}\mathrm{He}4He.
The ground-state energy of a system of hard-sphere bosons of diameter $\ensuremath{\sigma}$ is calculated by a variational method using a Jastrow wave-function for the fluid phase and a "localized" Jastrow times a Gaussian wave function for the solid phase. The transition densities are ${\ensuremath{\rho}}_{\mathrm{fluid}}=0.23\ifmmode\pm\else\textpm\fi{}0.02$ particles/${\mathrm{\ensuremath{\sigma}}}^{3}$ and ${\ensuremath{\rho}}_{\mathrm{solid}}=0.25\ifmmode\pm\else\textpm\fi{}0.02$ particles/${\mathrm{\ensuremath{\sigma}}}^{3}$.
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.
A trial wave function describing the ground state of a quantum system of NNN interacting bosons is written in the Jastrow form, a product of pair functions. With the interaction potential chosen to represent liquid He4{\mathrm{He}}^{4}He4, and with the parametrized form of the pair function chosen to include a long-range term which has been found necessary to represent the zero-point motion of the long-wavelength density oscillations, a variational calculation has been performed using a new approximate integral equation for the pair distribution function. This equation, which can also be used for classical fluids, is found to be more accurate for repulsive potentials than the Percus-Yevick equation and comparable to (but much simpler than) the Percus-Yevick 2 equation. The essential results are that including the zero-point motion in the wave function tends to lower the energy, raises the equilibrium density, corrects the behavior of the structure function and the momentum distribution of the particles in the low-wave-number region, and slightly decreases the Bose-Einstein condensate fraction. The value of the lower limit on the wavelength of the density oscillations was determined variationally to be about three interparticle spacings.
By using a full many-body approach, we calculate the excitation energy, the effective mass, and the density profile of soliton states in a three-dimensional Bose gas of hard spheres at zero temperature. The many-body wave function used to describe the soliton contains a one-body term, derived from the solution of the Gross-Pitaevskii equation, and a two-body Jastrow term, which accounts for the repulsive correlations between atoms. We optimize the parameters in the many-body wave function via a variational Monte Carlo procedure, calculating the grand-canonical energy and the canonical momentum of the system in a moving reference frame where the soliton is stationary. As the density of the gas is increased, significant deviations from the mean-field predictions are found for the excitation energy and the density profile of both dark and gray solitons. In particular, the soliton effective mass m∗{m}^{*}m∗ and the mass $m\mathrm{\ensuremath{\Delta}}N$ of missing particles in the region of the density depression are smaller than the result from the Gross-Pitaevskii equation, their ratio, however, being well reproduced by this theory up to large values of the gas parameter. We also calculate the profile of the condensate density around the soliton notch, finding good agreement with the prediction of the local-density approximation.
In this paper we suggest a new ground-state wave function and low-temperature density matrix for a strongly interacting system of bosons. Our basic assumption is that the system can support long-wavelength phonons and that these can propagate independently of any other mode of motion. We therefore write the ground-state function as the product of two factors. One factor arises from the zero-point motion of the phonons, and we show that it has the form ${\ensuremath{\Pi}}_{i<j}f({r}_{\mathrm{ij}})$, where lnf(r)\mathrm{ln}f(r)lnf(r) has an infinite range. The other factor is assumed to have this same form but with lnf(r)\mathrm{ln}f(r)lnf(r) of finite range; it takes into account the short-range correlations arising from the strong repulsive part of the interparticle potential. The function we have chosen to represent the short-range correlations is not new; functions of this kind were first introduced by Bijl and later by Jastrow. At finite temperatures we use a density matrix for an ensemble of excited phonon states. We find that for small wave vectors kkk, the structure factor S(k)S(k)S(k) is equal to $\frac{\ensuremath{\hbar}k}{2mc}$, a result that was first derived by Feynman. At a finite temperature TTT, S(k)S(k)S(k) tends to the constant value kBTmc2\frac{{k}_{B}T}{m{c}^{2}}mc2kB​T​, where mmm is the mass of the particles and ccc the velocity of propagation of the phonons. The momentum distribution nk{n}_{k}nk​ has a ${k}^{\ensuremath{-}1}$ singularity at absolute zero and a stronger, ${k}^{\ensuremath{-}2}$ singularity at finite temperatures. The small-kkk behavior of both S(k)S(k)S(k) and nk{n}_{k}nk​ is completely controlled by the correlations introduced by the phonons. Both the ground-state function and the density matrix imply that there is a finite fraction of particles in the zero-momentum state in three dimensions; this fraction does not seem to be appreciably affected by the infinite-range correlations introduced by the phonons. We find, however, that these correlations imply that a one-dimensional Bose system does not exhibit Bose-Einstein condensation at any temperature, while a two-dimensional system exhibits Bose-Einstein condensation only at absolute zero.
We present a perturbative treatment of Jastrow-type correlation factors which focus on an accurate description of short-range correlations. Our approach is closely related to coupled cluster perturbation theory with the essential difference that we start from a variational formulation for the energy. Such kind of perturbation theory is especially suited for multiscale bases, such as wavelets, which provide sparse representations for Jastrow factors. Envisaged applications in solid-state physics are confined many-particle systems such as electrons or multiexcitons in quantum dots. The resulting Jastrow factors can be further used as trial wave functions in quantum Monte Carlo calculations for these systems. First applications to a screened homogeneous Fermi gas model demonstrate that first-order Jastrow factors already recover 95% of the correlation energy in variational Monte Carlo calculations over a fairly large range of densities and screening parameters. The corresponding second- and third-order perturbation energies turned out to be more sensitive to the specific choice of the model parameters. Furthermore, we have compared our first-order Jastrow factors with those obtained from Fermi hypernetted chain calculations, where excellent agreement at short and intermediate interparticle distances has been observed.