Path integral Monte Carlo study of quantum-hard sphere solids

Sesé, Luis M.

doi:10.1063/1.4813635

Cited by 20 publications

(25 citation statements)

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“…The cI16 lattice has been identified recently for classical hard spheres in the insightful simulation work reported in [80], and the patterns of the related results suggest that bcc-qIII is in fact cI16. Proof of this is given in this article, which adds more value to the QHS system for modeling quantum solid-solid changes of phase [67] and enhances the meaning of the related triplet calculations.…”

Section: Introductionmentioning

confidence: 88%

“…The PI applicability covers from quantum diffraction effects (PIMC and PIMD for atomic and molecular fluids and solids [64][65][66][67][68][69]) to bosonic quantum exchange (PIMC) [33,36,41,43]. PIMC and PIMD are said to be "exact" in that they produce results with controllable statistical errors.…”

Section: Introductionmentioning

confidence: 99%

“…Hard spheres are known to be a very useful reference. They have been used to model classical and quantum systems, ranging from helium [33,36,66,67,[71][72][73] to complex colloids [74,75], and under very different conditions (i.e., fluid, boson superfluid, superlattices, solids, and suspensions). This work concentrates on the real space instantaneous and centroid triplets, leaving aside the total thermalized-continuous linear response case to keep the related computations affordable [17].…”

Section: Introductionmentioning

confidence: 99%

“…This is prompted by the encouraging results obtained in [17] for liquid para-hydrogen and liquid neon. (ii) Gaining triplet structural insights from the comparison, in the short-medium range of distances, between the coexisting fluid and FCC (face-centered cubic) solid [66,67]. (iii) Comparing the salient triplet features of the cubic solids FCC and cI16 at moderately high densities, ( * = 0.925, * = 0.2) and ( * = 0.9, * = 0.8).…”

Section: Introductionmentioning

confidence: 99%

“…One also notes that cI16 phases have been reported for Li and Na at very high pressures [76,77], hence the interest of this point. (iv) In connection with (iii), there is the question of establishing a clear identification of the QHS bcc-qIII phases, observed in [67] and [78], as genuine cI16 phases. (The bcc-qIII phases arise from the PIMC evolution of initially perfect BCC lattices).…”

Section: Introductionmentioning

confidence: 99%

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Real Space Triplets in Quantum Condensed Matter: Numerical Experiments Using Path Integrals, Closures, and Hard Spheres

Sesé

2020

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Path integral Monte Carlo and closure computations are utilized to study real space triplet correlations in the quantum hard-sphere system. The conditions cover from the normal fluid phase to the solid phases face-centered cubic (FCC) and cI16 (de Broglie wavelengths , densities ). The focus is on the equilateral and isosceles features of the path-integral centroid and instantaneous structures. Complementary calculations of the associated pair structures are also carried out to strengthen structural identifications and facilitate closure evaluations. The three closures employed are Kirkwood superposition, Jackson–Feenberg convolution, and their average (AV3). A large quantity of new data are reported, and conclusions are drawn regarding (i) the remarkable performance of AV3 for the centroid and instantaneous correlations, (ii) the correspondences between the fluid and FCC salient features on the coexistence line, and (iii) the most conspicuous differences between FCC and cI16 at the pair and the triplet levels at moderately high densities (. This research is expected to provide low-temperature insights useful for the future related studies of properties of real systems (e.g., helium, alkali metals, and general colloidal systems).

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Section: Introductionmentioning

confidence: 88%