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arXiv:1612.01355 · The Journal of Chemical Physics

Weakly parametrized Jastrow ansatz for a strongly correlated Bose system

Y. Lutsyshyn

Published Mar 22, 2017• 8 citations
arXivHTMLPDF

Abstract

We consider the Jastrow pair-product wavefunction for strongly correlated Bose systems, in our case liquid helium-4. An ansatz is proposed for the pair factors which consist of a numeric solution to a modified and parametrized pair scattering equation. We consider a number of such simple one-variable parametrizations. Additionally, we allow for a parametrizeable cutoff of the pair factors and for the addition of a long-range phonon tail. This approach results in many-body wavefunctions that have between just one and three variational parameters. Calculation of observables is carried with the variational Monte Carlo method. We find that such a simple parametrization is sufficient to produce results that are comparable in quality to the best available two-body factors for helium. For the two-parameter wavefunction, we find variational energies of -6.04 K per particle for a system of one thousand particles. It is also shown that short-range two-body correlations are reproduced in good detail by the two- and three-parameter functions.

DOI
10.1063/1.4978707

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We consider the Jastrow pair-product wavefunction for strongly correlated Bose systems, in our case liquid helium-4. An ansatz is proposed for the pair factors which consist of a numeric solution to a modified and parametrized pair scattering equation. We consider a number of such simple one-variable parametrizations. Additionally, we allow for a parametrizeable cutoff of the pair factors and for the addition of a long-range phonon tail. This approach results in many-body wavefunctions that have between just one and three variational parameters. Calculation of observables is carried with the variational Monte Carlo method. We find that such a simple parametrization is sufficient to produce results that are comparable in quality to the best available two-body factors for helium. For the two-parameter wavefunction, we find variational energies of -6.04 K per particle for a system of one thousand particles. It is also shown that short-range two-body correlations are reproduced in good detail by the two- and three-parameter functions.
We present a variational ansatz for the ground state of a strongly correlated Bose system. This ansatz goes beyond the Jastrow-Feenberg functional form and explicitly enforces coordination shells in the structure of the wave function. We apply this ansatz to liquid helium-4 with a simple three-variable parametrization of the pair functions. The optimized wave function is found to give an excellent description of the mid-range correlations in the fluid. We also demonstrate the possibility to use this ansatz to study inhomogeneous systems. The phase separation and free surface emerge naturally in this wave function, even though it is constructed of short-range two-body functions and does not contain one-body terms. Because no explicit description of the surface is necessary, this provides a powerful description tool for cluster states.
The ground-state wave function of an infinite system of fermions is approximated by the state-independent Jastrow ansatz. In order to optimize the pair correlation function, the Euler-Lagrange equations of the variational problem for the energy expectation value are derived. The short- and long-range behaviors of the optimum pair correlation function are discussed. Application of graphical techniques and use of rigorous results on the connection between the slope of the static structure function as $k\ensuremath{\rightarrow}0$+ and long-range Jastrow correlations allow one to prove that the optimum pair correlation function behaves like $1+O({r}^{\ensuremath{-}2})$ as $r\ensuremath{\rightarrow}\ensuremath{\infty}$. A connection is derived between the weight of the long-range correlations and the Landau parameters. As simple examples the limit of Bose statistics and the electron-gas problem are considered. The consequences of these investigations on numerical calculations and their relation to alternative expansion methods are investigated.
We present a perturbative treatment of Jastrow-type correlation factors which focuses 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, like wavelets, which provide sparse representations for Jatrow factors. Envisaged applications in solid state physics are confined many-particle systems like electrons or multi excitons in quantum dots. The resulting Jastrow factors can be further used as trial wavefunctions in quantum Monte Carlo calculations for these systems. First applications to a screened homogeneous Fermi gas model demonstrate that already first order Jastrow factors 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 inter-particle distances has been observed. 1
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.
An independent-pair ansatz is developed for the many-body wave function of dilute Bose systems. The pair correlation is optimized by minimizing the expectation value of the full Hamiltonian (rather than the truncated Bogoliubov one) providing a rigorous energy upper bound. In contrast with the Jastrow model, hypernetted chain theory provides closed-form exactly solvable equations for the optimized pair correlation. The model involves both condensate and coherent pairing with number conservation and kinetic-energy sum rules satisfied exactly and the compressibility sum rule obeyed at low density. We compute, for bulk boson matter at a given density and zero temperature, (i) the two-body distribution function, (ii) the energy per particle, (iii) the sound velocity, (iv) the chemical potential, (v) the momentum distribution and its condensate fraction, and (vi) the pairing function, which quantifies the off-diagonal long-range order resulting from the structural properties of the two-particle density matrix. The connections with the low-density expansion and Bogoliubov theory are analyzed at different density values, including the density and scattering length regime of interest of trapped-atom Bose-Einstein condensates. Comparison with the available diffusion Monte Carlo results is also made.
Calculations of the energy for two different nuclear matter models are carried out using Jastrow-Slater wave functions and an integral equation developed previously by Chakravarty and Woo. Even though the same variational parameters are used, our results differ significantly with those of Ceperley, Chester, and Kalos who employed a Monte Carlo technique. The discrepancy, mainly in the potential energy, is traced to short-range behavior of the pair correlation function. No satisfactory explanation can be offered at this time. Our integral equation is then subjected to a formal analysis for a weakly interacting Bose gas. It is shown to perform at least as well for boson systems as the Bogoliubov-Born-Green-Kirkwood-Yvon equation.NUCLEAR STRUCTURE Many-body variational calculation applied to nuclear matter model.