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Crystals 2017, 7(9), 264; doi:10.3390/cryst7090264

Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping

Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, USA
Academic Editor: Silvina Pagola
Received: 28 June 2017 / Revised: 16 August 2017 / Accepted: 22 August 2017 / Published: 29 August 2017
(This article belongs to the Special Issue Structural Analysis of Crystalline Materials from Powders)
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Abstract

Crystallographic studies frequently involve the determination of a previously unknown crystal structure; General Structure Analysis System (GSAS)-II provides two methods for this purpose. The Monte Carlo/simulated annealing method is fundamentally stochastic in nature; random trials are tested for suitability by comparing calculated structure factors with a suite of observed ones. In contrast, the charge flipping method may begin with a suite of random structure factor phases, but the subsequent mathematical steps are entirely deterministic even though they appear to display chaotic behavior. This paper will briefly describe these methods as implemented in GSAS-II, illustrating their use with examples. View Full-Text
Keywords: structure solution; charge flipping; Monte Carlo/simulated annealing; chaos mathematics; GSAS-II structure solution; charge flipping; Monte Carlo/simulated annealing; chaos mathematics; GSAS-II
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Von Dreele, R. Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping. Crystals 2017, 7, 264.

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