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

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

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 s...

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Bibliographic Details
Main Author: Robert Von Dreele
Format: Article
Language:English
Published: MDPI AG 2017-08-01
Series:Crystals
Subjects:
structure solution
charge flipping
Monte Carlo/simulated annealing
chaos mathematics
GSAS-II
Online Access:https://www.mdpi.com/2073-4352/7/9/264
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spelling doaj-ddaaa126c05b41a59e075bf491bbe3fe2020-11-25T01:01:30ZengMDPI AGCrystals2073-43522017-08-017926410.3390/cryst7090264cryst7090264Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge FlippingRobert Von Dreele0Advanced Photon Source, Argonne National Laboratory, Lemont, IL 60439, USACrystallographic 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.https://www.mdpi.com/2073-4352/7/9/264structure solutioncharge flippingMonte Carlo/simulated annealingchaos mathematicsGSAS-II
collection DOAJ
language English
format Article
sources DOAJ
author Robert Von Dreele
spellingShingle Robert Von Dreele
Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping
Crystals
structure solution
charge flipping
Monte Carlo/simulated annealing
chaos mathematics
GSAS-II
author_facet Robert Von Dreele
author_sort Robert Von Dreele
title Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping
title_short Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping
title_full Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping
title_fullStr Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping
title_full_unstemmed Stochastic and Deterministic Crystal Structure Solution Methods in GSAS-II: Monte Carlo/Simulated Annealing Versus Charge Flipping
title_sort stochastic and deterministic crystal structure solution methods in gsas-ii: monte carlo/simulated annealing versus charge flipping
publisher MDPI AG
series Crystals
issn 2073-4352
publishDate 2017-08-01
description 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.
topic structure solution
charge flipping
Monte Carlo/simulated annealing
chaos mathematics
GSAS-II
url https://www.mdpi.com/2073-4352/7/9/264
work_keys_str_mv AT robertvondreele stochasticanddeterministiccrystalstructuresolutionmethodsingsasiimontecarlosimulatedannealingversuschargeflipping
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