Superflip: unpublished features

0356898 - FZÚ 2011 GB eng A - Abstract
Palatinus, Lukáš
Superflip: unpublished features.
Abstracts of the 26th European Crystallography Meeting. Chester: IUCr, Acta Crystallographica Section A, 66, Suppl., 2010. s. 106. ISSN 0108-7673.
[European Crystallographic Meeting /26./. 29.08.2010-02.09.2010, Darmstadt]
Institutional research plan: CEZ:AV0Z10100521
Keywords : ab-initio structure determination * charge flipping * crystallographic software
Subject RIV: BM - Solid Matter Physics ; Magnetism

The structure-solution method called charge flipping [1] attracted a widespread attention of the crystallographic community also thanks to the quick availability of programs implementing the algorithm. Superflip [2] is one of these programs, and provides many unique features, including, for example, applications to aperiodic crystal structures. The development of Superflip led to several improvements of the charge flipping method and of its practical applicability. Although many of these improvements have been described in scientific literature, many still remain only in the state of computer code, sometimes used by the users without really knowing about it. The purpose of this contribution is to present three such unpublished features of Superflip: a generalization of the algorithm, special handling of missing reflections and variants of the initial density
Permanent Link: http://hdl.handle.net/11104/0195300