Solution of the crystallographic phase problem by iterated projections
| dc.creator | Elser, Veit | |
| dc.date | 2002-09-30 | |
| dc.date.accessioned | 2026-07-07T02:47:31Z | |
| dc.date.available | 2026-07-07T02:47:31Z | |
| dc.description | 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. | |
| dc.description | 14 pages, 9 figures | |
| dc.identifier | https://arxiv.org/abs/cond-mat/0209690 | |
| dc.identifier | http://arxiv.org/abs/cond-mat/0209690 | |
| dc.identifier.uri | http://salesiana.dossiersoluciones.com/handle/123456789/20036 | |
| dc.subject | Condensed Matter | |
| dc.title | Solution of the crystallographic phase problem by iterated projections | |
| dc.type | text |