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Tail correction for crystals.

  1. Dec 25, 2009 #1
    Hi all,

    I'm doing classical (Monte Carlo) simulations on crystal structures using so far the following tail correction where [tex]\rho(r)[/tex] is the pair correlation function and [tex]U(r)[/tex] the pair potential.

    [tex]2N\pi\rho\int_{r_{c}}^{\infty}\mathrm{d}r\, r^{2}U(r)[/tex]

    It is usual to assume that [tex]\rho(r)=1[/tex] for [tex]r>=r_{c}[/tex].

    I'm wondering if this approximation is suitable for crystals.
    For fcc and hcp Lennard Jones systems, lattice sum has been implemented (J. Chem. Phys., Vol. 115, No. 11 ; J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids, Wiley, New York, 1954, pp. 1036–1039) and I'd like to know if there is a general approach to apply it to any crystal structure.
    Martin Dove talks about that as well in his book "Introduction to Lattice Dynamics" but he uses a kind of Ewald summation and I'd prefer to use the same approach as for the Lennard Jonesium.

    Thanks in advance,

    Last edited: Dec 25, 2009
  2. jcsd
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