A study of the pair and triplet structures of the quantum hard-sphere Yukawa fluid

Abstract

The pair and triplet structures of the quantum hard-sphere Yukawa fluid, evaluated for equilateral and isosceles correlations in both the r and the k spaces for a range of conditions and with a particular focus on a region where the onset of increasing number fluctuations takes place (for densities 0.4<or=rho(N) ( *)<or=0.5, along the isotherm lambda(B) ( *)=0.6), are computed via path-integral Monte Carlo simulations in the canonical ensemble and an appropriate Ornstein-Zernike framework. For a given type of correlation (instantaneous, continuous linear response, and centroids), the structural results in r space display how the correlation functions approach each other with decreasing densities as a result of the increasing fluctuations. An attempt at obtaining improved isothermal compressibilities by using a simplified grand-canonical correction to the canonical pair radial functions is also discussed in detail. The results for triplets in k space are based on triplet direct correlation function calculations and are restricted to the higher-density region of the interval studied. Complementary results report an assessment of the performances of the Kirkwood superposition and the Jackson-Feenberg convolution. Comparisons with results also obtained in this work for the bare quantum and the classical hard-sphere fluids are made, allowing one to draw conclusions on the interplay between the inclusion of Yukawa attractions and the quantum diffraction effects in hard-sphere fluids.