Počet záznamů: 1

Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination

  1. 1.
    0356154 - FZU-D 2011 RIV GB eng J - Článek v odborném periodiku
    Fleischer, F. - Weber, T. - Deloudi, S. - Palatinus, Lukáš - Steurer, W.
    Ab initio structure solution by iterative phase-retrieval methods: performance tests on charge flipping and low-density elimination.
    Journal of Applied Crystallography. Roč. 43, - (2010), s. 89-100 ISSN 0021-8898
    Výzkumný záměr: CEZ:AV0Z10100521
    Klíčová slova: phase retrieval * charge flipping * low-density elimination
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 3.794, rok: 2010

    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.
    Trvalý link: http://hdl.handle.net/11104/0006332