期刊
JOURNAL OF APPLIED CRYSTALLOGRAPHY
卷 48, 期 -, 页码 869-875出版社
WILEY-BLACKWELL
DOI: 10.1107/S1600576715007487
关键词
pair distribution function; Gaussian approximation; refinement; convolution
A fast method for calculating the atomic pair distribution function is described in the context of performing refinements of structural models. Central to the speed of synthesis is the approximation of Gaussian functions of varying full widths at half-maximum using a narrower Gaussian with a fixed full width at half-maximum. The initial Gaussians are first laid down as delta functions which are then convoluted with the narrower Gaussian to form the final pattern. The net result is an algorithm, which has been included in the Rietveld refinement computer program TOPAS, that synthesizes and refines structural parameters a factor of 300-1000 times faster than alternative algorithms/programs, with speed advantages increasing as the number of atomic pairs increases.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据