Details

Autor(en) / Beteiligte

• Oszlanyi, Gabor
• Suto, Andras

Titel

The charge flipping algorithm

Ist Teil von

• Acta crystallographica. Section A, Foundations of crystallography, 2008-01, Vol.64 (1), p.123-134

Ort / Verlag

5 Abbey Square, Chester, Cheshire CH1 2HU, England: Blackwell Publishing Ltd

Erscheinungsjahr

2008

Quelle

Access via Wiley Online Library

Beschreibungen/Notizen

• This paper summarizes the current state of charge flipping, a recently developed algorithm of ab initio structure determination. Its operation is based on the perturbation of large plateaus of low electron density but not directly on atomicity. Such a working principle radically differs from that of classical direct methods and offers complementary applications. The list of successful structure‐solution cases includes periodic and aperiodic crystals using single‐crystal and powder diffraction data measured with X‐ray and neutron radiation. Apart from counting applications, the paper mainly deals with algorithmic issues: it describes and compares new variants of the iteration scheme, helps to identify and improve solutions, discusses the required data and the use of known information. Finally, it tries to foretell the future of such an alternative among well established direct methods.