International Tables for Crystallography

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Real-space methods for structure solution from powder-diffraction data: application to molecular structures
W. I. F. David. International Tables for Crystallography (2019). Vol. H, ch. 4.3, pp. 414-432  [ doi:10.1107/97809553602060000958 ]

Abstract

This chapter presents an overview of real-space methods for solving molecular structures from powder-diffraction data. The process is described in terms of a global-optimization extension of the Rietveld method. Methods for optimizing the convergence rate of the process towards a solution are considered. Stochastic and deterministic search algorithms such as Monte Carlo and simulated-annealing methods, parallel tempering, genetic algorithms and differential evolution are described. The use of maximum-likelihood techniques to tackle incomplete structural models is also discussed.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.