Algorithm for distance list extraction from pair distribution functions
Abstract
We present an algorithm to extract the distance list from atomic pair distribution functions (PDFs) in a highly automated way. The algorithm is constructed via curve fitting based on a Debye scattering equation model. Due to the non-convex nature of the resulting optimization problem, a number of techniques are developed to overcome various computational difficulties. A key ingredient is a new approach to obtain a reasonable initial guess based on the theoretical properties of the mathematical model. Tests on various nanostructured samples show the effectiveness of the initial guess and the accuracy and overall good performance of the extraction algorithm. This approach could be extended to any spectrum that is approximated as a sum of Gaussian functions.
Keywords
Cite
@article{arxiv.1901.07185,
title = {Algorithm for distance list extraction from pair distribution functions},
author = {Ran Gu and Soham Banerjee and Qiang Du and Simon J. L. Billinge},
journal= {arXiv preprint arXiv:1901.07185},
year = {2019}
}