Roth, G. ; Bischof, Christian ; Eifert, Th. (2011)
Crystal Structure Determination by Global Optimization in Configuration Space: A Case Study for Distributed Computing on the NRW-grid.
In: International Journal of Computational Science and Engineering, 6 (3)
doi: 10.1504/IJCSE.2011.042020
Artikel, Bibliographie
Kurzbeschreibung (Abstract)
The problem of ab-initio crystal structure determination from (incomplete) powder X-ray diffraction data is formulated as a global optimisation problem. The problem is of complexity class P, which suggests that the problem itself is practically infeasible for any but trivial structures. Yet, we show in this report that the inherent symmetry of the problem along with suitable heuristics and with massive computational power, allows the determination of structures with up to 20 atoms in the asymmetric unit from scratch. We give an overview of the methods employed and show numerical examples obtained by solving a model problem on the NRW-grid, which harnesses the computational power of several hundred computers at several universities in the state of Northrhine-Westfalia.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2011 |
| Autor(en): | Roth, G. ; Bischof, Christian ; Eifert, Th. |
| Art des Eintrags: | Bibliographie |
| Titel: | Crystal Structure Determination by Global Optimization in Configuration Space: A Case Study for Distributed Computing on the NRW-grid |
| Sprache: | Englisch |
| Publikationsjahr: | 1 Januar 2011 |
| Verlag: | Inderscience Publishing |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | International Journal of Computational Science and Engineering |
| Jahrgang/Volume einer Zeitschrift: | 6 |
| (Heft-)Nummer: | 3 |
| DOI: | 10.1504/IJCSE.2011.042020 |
| Zugehörige Links: | |
| Kurzbeschreibung (Abstract): | The problem of ab-initio crystal structure determination from (incomplete) powder X-ray diffraction data is formulated as a global optimisation problem. The problem is of complexity class P, which suggests that the problem itself is practically infeasible for any but trivial structures. Yet, we show in this report that the inherent symmetry of the problem along with suitable heuristics and with massive computational power, allows the determination of structures with up to 20 atoms in the asymmetric unit from scratch. We give an overview of the methods employed and show numerical examples obtained by solving a model problem on the NRW-grid, which harnesses the computational power of several hundred computers at several universities in the state of Northrhine-Westfalia. |
| Fachbereich(e)/-gebiet(e): | 20 Fachbereich Informatik 20 Fachbereich Informatik > Scientific Computing |
| Hinterlegungsdatum: | 10 Jul 2012 11:59 |
| Letzte Änderung: | 11 Jan 2021 10:55 |
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