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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: International Journal of Computational Science and Engineering
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
