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

¹Departamento de Ciencias y Técnicas Fisicoquímicas, Facultad de Ciencias, Universidad Nacional de Educación a Distancia (UNED), Avda. Esparta s/n, 28232 Las Rozas, Madrid, Spain.

Entropy (Basel, Switzerland)

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Summary

The AV3 closure method accurately describes quantum hard-sphere systems across fluid and solid phases. This study reveals key structural differences between FCC and cI16 solid phases, offering insights for low-temperature physics.

Keywords:

FCC solid cI16 solid closures fluid–solid transition path integral Monte Carlo quantum hard spheres quantum triplets

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Area of Science:

Quantum statistical mechanics
Condensed matter physics

Background:

Understanding the structure of quantum systems is crucial for predicting their properties.
Quantum hard-sphere systems serve as fundamental models for studying phase transitions.

Purpose of the Study:

To investigate real space triplet correlations in quantum hard-sphere systems.
To compare structural features across fluid, face-centered cubic (FCC), and cI16 solid phases.
To evaluate the performance of different closure approximations for structural analysis.

Main Methods:

Path integral Monte Carlo simulations were employed to model the quantum hard-sphere system.
Closure computations, including Kirkwood superposition, Jackson-Feenberg convolution, and their average (AV3), were utilized.
Analysis focused on equilateral and isosceles features of path-integral centroid and instantaneous structures, complemented by pair structure calculations.

Main Results:

The AV3 closure approximation demonstrated remarkable performance for both centroid and instantaneous correlations.
Significant correspondences were found between fluid and FCC phase structures on the coexistence line.
Conspicuous differences at pair and triplet levels were identified between FCC and cI16 solid phases at high densities.

Conclusions:

The AV3 closure is highly effective for analyzing quantum hard-sphere systems.
Structural similarities exist between fluid and FCC phases near coexistence.
Distinct structural behaviors differentiate FCC and cI16 phases, providing valuable insights for low-temperature physics and materials science.