Further Computations of Quantum Fluid Triplet Structures at Equilibrium in the Diffraction Regime

Path integral Monte Carlo simulations and closure computations of quantum fluid triplet structures in the diffraction regime are presented. The principal aim is to shed some more light on the long-standing problem of quantum fluid triplet structures. This topic can be tackled via path integrals in an exact, though computationally demanding, way. The traditional approximate frameworks provided by triplet closures are complementary sources of information that (unexpectedly) may produce, at a much lower cost, useful results. To explore this topic further, the systems selected in this work are helium-3 under supercritical conditions and the quantum hard-sphere fluid on its crystallization line. The fourth-order propagator in the Jang-Jang-Voth's form (for helium-3) and Cao-Berne's pair action (for hard spheres) are employed in the corresponding path integral simulations; helium-3 interactions are described with Janzen-Aziz's pair potential. The closures used are Kirkwood superposition, Jackson-Feenberg convolution, the intermediate AV3, and the symmetrized form of Denton-Ashcroft approximation. The centroid and instantaneous triplet structures, in the real and the Fourier spaces, are investigated by focusing on salient equilateral and isosceles features. To accomplish this goal, additional simulations and closure calculations at the structural pair level are also carried out. The basic theoretical and technical points are described in some detail, the obtained results complete the structural properties reported by this author elsewhere for the abovementioned systems, and a meaningful comparison between the path integral and the closure results is made. In particular, the results illustrate the very slow convergence of the path integral triplet calculations and the behaviors of certain salient Fourier components, such as the double-zero momentum transfers or the equilateral maxima, which may be associated with distinct fluid conditions (e.g., far and near quantum freezing). Closures are shown to yield valuable triplet information over a wide range of conditions, as ascertained from the analyzed centroid structures, which mimic those of fluids at densities higher than the actual ones; thus, closures should remain a part of quantum fluid triplet studies.