Physics – Condensed Matter – Statistical Mechanics
Scientific paper
2010-11-09
Journal of Chemical Physics 133, 174123 (2010)
Physics
Condensed Matter
Statistical Mechanics
6 pages, 5 figures. Copyright 2010 American Institute of Physics. This article may be downloaded for personal use only. Any ot
Scientific paper
10.1063/1.3502683
In this paper, we review the main problem concerning the calculation of X-ray scattering of simulated model systems, namely their finite size. A novel method based on the Rayleigh-Debye-Gans approximation was derived, which allows sidestepping this issue by complementing the missing surroundings of each particle with an average image of the system. The method was designed to operate directly on particle configurations without an intermediate step (e.g., calculation of pair distribution functions): in this way, all information contained in the configurations was preserved. A comparison of the results against those of other known methods showed that the new method combined several favourable properties: an arbitrary q-scale, scattering curves free of truncation artifacts and good behaviour down to the theoretical lower limit of the q-scale. A test of computational efficiency was also performed to establish a relative scale between the speeds of all known methods: the reciprocal lattice approach, the brute force method, the Fourier transform approach and the newly presented complemented system approach.
Jamnik Andrej
Lajovic Andrej
Tomsic Matija
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