- #1
aihaike
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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,
Eric.
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,
Eric.
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