Ab initio structure solution by charge flipping

Details Ab initio structure solution by charge flipping Ab initio structure solution by charge flipping

2003-08-07

arxiv.org/abs/cond-mat/0308129v1

Physics

Condensed Matter

17 pages, 4 figures

Scientific paper

In this paper we present an extremely simple structure solution method termed charge flipping. It works ab initio on high resolution x-ray diffraction data in the manner of Fourier recycling. The real space modification simply changes the sign of charge density below a threshold, while in reciprocal space the modification is the Fobs map without any weighting. We test the algorithm using synthetic data for a wide range of structures, analyse the solution statistics and check the quality of reconstruction. Finally, we reconsider mathematical aspects of the algorithm in detail, showing that in this chaotic iteration process the solution is a limit cycle and not a fixed point.

Affiliated with

Also associated with

No associations

Rating

Ab initio structure solution by charge flipping 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 Ab initio structure solution by charge flipping, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab initio structure solution by charge flipping will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-3726