scientific article; zbMATH DE number 1058965

MaRDI QIDQ4353372zbMATH OpenFDO

Authors Wilfried Bollweg, Helmut Maurer, Herbert Kroll

Publication date 27 October 1997

zbMATH Keywords

simulated annealingglobal optimizationchemical engineeringpotential energy functionprediction of crystal structures

Mathematics Subject Classification ID

Applications of mathematical programming (90C90) Combinatorial optimization (90C27) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

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Cited in

(6)

• Pauling's rules guided Monte Carlo search (PAMCARS): a shortcut of predicting inorganic crystal structures
• Entropic Trust Region for Densest Crystallographic Symmetry Group Packings
• Crystal structure prediction via oblivious local search
• Prediction of molecular crystal structures by a crystallographic QM/MM model with full space-group symmetry
• How to predict very large and complex crystal structures
• Determination of discrete relaxation spectra using simulated annealing.

Describes a project that uses

Uses Software

• simannf90

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