An implementation of a parallel global minimum search algorithm with an application to the ReaxFF molecular dynamic force field parameters optimization
نویسندگان
چکیده
منابع مشابه
Optimization and application of lithium parameters for the reactive force field, ReaxFF.
To make a practical molecular dynamics (MD) simulation of the large-scale reactive chemical systems of Li-H and Li-C, we have optimized parameters of the reactive force field (ReaxFF) for these systems. The parameters for this force field were obtained from fitting to the results of density functional theory (DFT) calculations on the structures and energy barriers for a number of Li-H and Li-C ...
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Improved Cuckoo Search Algorithm for Global Optimization
The cuckoo search algorithm is a recently developedmeta-heuristic optimization algorithm, which is suitable forsolving optimization problems. To enhance the accuracy andconvergence rate of this algorithm, an improved cuckoo searchalgorithm is proposed in this paper. Normally, the parametersof the cuckoo search are kept constant. This may lead todecreasing the efficiency of the algorithm. To cop...
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ژورنال
عنوان ژورنال: Computer Research and Modeling
سال: 2015
ISSN: 2076-7633,2077-6853
DOI: 10.20537/2076-7633-2015-7-3-745-752