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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| Format: | Article |
| Language: | English |
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MDPI AG
2017-08-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/7/9/264 |
| _version_ | 1811302463904415744 |
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| author | Robert Von Dreele |
| author_facet | Robert Von Dreele |
| author_sort | Robert Von Dreele |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-04-13T07:29:37Z |
| format | Article |
| id | doaj.art-ddaaa126c05b41a59e075bf491bbe3fe |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-13T07:29:37Z |
| publishDate | 2017-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-ddaaa126c05b41a59e075bf491bbe3fe2022-12-22T02:56:24ZengMDPI 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 |
| 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 |
| title | 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_short | 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 |
| 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 |