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Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination
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SYSNO ASEP 0356154 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination Author(s) Fleischer, F. (CH)
Weber, T. (CH)
Deloudi, S. (CH)
Palatinus, Lukáš (FZU-D) RID, ORCID
Steurer, W. (CH)Number of authors 5 Source Title Journal of Applied Crystallography. - : Wiley - ISSN 0021-8898
Roč. 43, - (2010), s. 89-100Number of pages 12 s. Language eng - English Country GB - United Kingdom Keywords phase retrieval ; charge flipping ; low-density elimination Subject RIV BM - Solid Matter Physics ; Magnetism CEZ AV0Z10100521 - FZU-D (2005-2011) UT WOS 000273764900015 DOI 10.1107/S0021889809050535 Annotation Comprehensive tests on the density-modification methods charge flipping and low-density elimination for solving crystal structures are performed on simulated diffraction data of periodic structures and quasicrystals. A novel model-independent figure of merit, which characterizes the reliability of the retrieved phase of each reflection, is introduced and tested. The results of the performance tests show that the quality of the phase retrieval highly depends on the presence or absence of an inversion center and on the algorithm used for solving the structure. Charge flipping has a higher success rate for solving structures, while low-density elimination leads to a higher accuracy in phase retrieval. Workplace Institute of Physics Contact Kristina Potocká, potocka@fzu.cz, Tel.: 220 318 579 Year of Publishing 2011
Number of the records: 1