Solution of the crystallographic phase problem by iterated projections

Details Solution of the crystallographic phase problem by iterated projections Solution of the crystallographic phase problem by iterated projections

2002-09-30

arxiv.org/abs/cond-mat/0209690v1

Physics

Condensed Matter

14 pages, 9 figures

Scientific paper

An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as intensity constraints in Fourier-space, by projections which restore each constraint with the minimal modification of the scattering density. To recover the true density, the two projections are combined into a single operation, the difference map, which is iterated until the magnitude of the density modification becomes acceptably small. The resulting density, when acted upon by a single additional operation, is by construction a density which satisfies both intensity and atomicity constraints. Numerical experiments have yielded solutions for atomic resolution x-ray data sets with over 400 non-hydrogen atoms, as well as for neutron data, where positivity of the density cannot be invoked.

Affiliated with

Also associated with

No associations

Rating

Solution of the crystallographic phase problem by iterated projections does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Solution of the crystallographic phase problem by iterated projections, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Solution of the crystallographic phase problem by iterated projections will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-693997