dorsal/arxiv
View SchemaOptimization of molecular clusters configurations using a Genetic Algorithm
| Authors | Stoyan Pisov, A. Proykova |
|---|---|
| Categories | |
| ArXiv ID | physics/0209055 |
| URL | https://arxiv.org/abs/physics/0209055 |
| Journal | Meeting in Physics, v.3 (2002) p.40, Heron Press-Sofia, ISBN 954-580-120-4 |
Abstract
We present a genetic algorithm developed (GA) to optimize molecular AF_6 cluster configurations with respect to their energy. The method is based on the Darvin's evolutionary theory: structures with lowest energies survive in a system of fixed number of clusters. Two existing structures from a given population are combined in a special way to produce a new structure (child) which is kept if its energy is lower than the highest energy in the ensemble. To keep the population constant we reject the structure with the highest energy. This algorithm gives a better result than the optimization techniques used previously. Using the GA we have found a new structure corresponding to the (seemingly) global minimum. The most important result is that the new structure is detected only if the molecular cluster contains more than a critical number of molecules.
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"abstract": "We present a genetic algorithm developed (GA) to optimize molecular AF_6\ncluster configurations with respect to their energy. The method is based on the\nDarvin\u0027s evolutionary theory: structures with lowest energies survive in a\nsystem of fixed number of clusters. Two existing structures from a given\npopulation are combined in a special way to produce a new structure (child)\nwhich is kept if its energy is lower than the highest energy in the ensemble.\nTo keep the population constant we reject the structure with the highest\nenergy. This algorithm gives a better result than the optimization techniques\nused previously. Using the GA we have found a new structure corresponding to\nthe (seemingly) global minimum. The most important result is that the new\nstructure is detected only if the molecular cluster contains more than a\ncritical number of molecules.",
"arxiv_id": "physics/0209055",
"authors": [
"Stoyan Pisov",
"A. Proykova"
],
"categories": [
"physics.atm-clus",
"physics.comp-ph"
],
"journal_ref": "Meeting in Physics, v.3 (2002) p.40, Heron Press-Sofia, ISBN\n 954-580-120-4",
"title": "Optimization of molecular clusters configurations using a Genetic Algorithm",
"url": "https://arxiv.org/abs/physics/0209055"
},
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