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The application of evolution strategies to disordered structures
Author(s) -
Knorr Karsten,
Mädler Fritz
Publication year - 1999
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/s0021889899006597
Subject(s) - embedding , statistical physics , entropy (arrow of time) , configuration entropy , molecular dynamics , chemical physics , materials science , physics , computer science , chemistry , computational chemistry , thermodynamics , artificial intelligence
Evolution strategies are applied to refine structural fragments, like molecules or complex anions, of orientationally disordered crystals. Optimal geometric embedding of the fragments into electron density distributions, resulting from maximum‐entropy (ME) reconstructions, are performed. The evolution paradigm is found to be also applicable for the refinement against structure factors, for which the structural model is carefully selected from the ME densities. Suitably modified, the method is used successfully to compute reorientation pathways and to predict disordered high‐pressure configurations in a non‐classical qualitative model.