Publicación: On the accurate direct computation of the isothermal compressibility for
normal quantum simple fluids : application to quantum hard spheres
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2012-15-30
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Atribución-NoComercial-SinDerivadas 4.0 Internacional
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American Institute of Physics (AIP)
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A systematic study of the direct computation of the isothermal compressibility of normal quantum
fluids is presented by analyzing the solving of the Ornstein-Zernike integral equation (OZ2) for the
pair correlations between the path-integral necklace centroids. A number of issues related to the
accuracy that can be achieved via this sort of procedure have been addressed, paying particular
attention to the finite-N effects and to the definition of significant error bars for the estimates of
isothermal compressibilities. Extensive path-integral Monte Carlo computations for the quantum
hard-sphere fluid (QHS) have been performed in the (N,V,T) ensemble under temperature and
density conditions for which dispersion effects dominate the quantum behavior. These
computations have served to obtain the centroid correlations, which have been processed further
via the numerical solving of the OZ2 equation. To do so, Baxter-Dixon-Hutchinson’s variational
procedure complemented with Baumketner-Hiwatari’s grand-canonical corrections have been
used. The virial equation of state has also been obtained and several comparisons between different
versions of the QHS equation of state have been made. The results show the reliability of the
procedure based on isothermal compressibilities discussed herein, which can then be regarded as a
useful and quick means of obtaining the equation of state for fluids under quantum conditions
involving strong repulsive interactions.
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Facultades y escuelas::Facultad de Ciencias
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Ciencias y Técnicas Fisicoquímicas