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The hybrid big bang–big crunch method for solving crystal structure from powder diffraction data
Author(s) -
Altomare Angela,
Corriero Nicola,
Cuocci Corrado,
Moliterni Anna,
Rizzi Rosanna
Publication year - 2013
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889813010571
Subject(s) - simulated annealing , diffraction , crunch , big crunch , annealing (glass) , powder diffraction , analogy , space (punctuation) , computer science , big data , materials science , universe , physics , algorithm , crystallography , optics , chemistry , data mining , astrophysics , composite material , medicine , de sitter universe , linguistics , philosophy , steady state theory , physical therapy , operating system
The big bang–big crunch method is a global optimization approach developed upon the analogy of one of the cosmological theories of the evolution of the universe. It has been suitably combined with a simulated annealing algorithm and used for solving crystal structure from powder diffraction data in direct space. When compared with the traditional simulated annealing method, it provides a significant advance: good solutions are attained in a shorter time. The new method has been implemented in the EXPO package. Its successful application is demonstrated with examples of already known structures.