Pair distribution function software

This is an area of powder diffraction that has suffered from a lack of available, user-friendly software for data processing and data analysis. While this is slowly changing, it has mostly been due to the software development efforts of teams led by or involving Robert McGreevy, Simon Billinge, Thomas Profifen, and Reinhard Neder (Table 17.27). 

23 Hydrogen Placement Using Single Crystal and Ancillary Software 

24 Free Standing Powder and Single Crystal Fourier Map Generation and Display Software 

ARITVE User Guide, A. Le Bail, Universite du Maine, France 

BGMN a new fundamental parameters based Rietveld program for laboratory X ray sources, its use in quantitative analysis and structure investigations, J. Bergmann, P. Friedel and R. Kleeberg, Int. Union Crystallogr., Commission Powder Diffr. Newsletter 1998, No. 20, pp. 5 8 

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Table 17.27 Available pair distribution function software.

The second line of inquiry alluded to was the use of modem computational power, both hardware and software, for the evaluation of pair distribution functions. When the Kirkwood-Buff paper was published, the use of computers for this kind of scientific computation was in its infancy. Indeed, one can say that it was in its prenatal stage. It is difficult to put a date on the time when computers became powerful enough to compute pair correlation functions and, consequently, KB integrals with sufficient accuracy for application to real systems. They have certainly reached that stage at the time of the writing of these words. The computational method of choice in carrying out these calculations is the molecular dynamics method. Since this kind of calculation is discussed in detail in several of the later chapters of this work, we eschew discussion here. 

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