Journal of Applied Crystallography

Volume 46, Part 3 (June 2013)

research papers

J. Appl. Cryst. (2013). 46, 779-787    [ doi:10.1107/S0021889813010571 ]

The hybrid big bang-big crunch method for solving crystal structure from powder diffraction data

A. Altomare, N. Corriero, C. Cuocci, A. Moliterni and R. Rizzi

Abstract: 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.

Keywords: crystal structure solution by powder diffraction data; big bang-big crunch method; global optimization; simulated annealing; EXPO; computer programs.

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