dorsal/arxiv
View SchemaFitting potential energy surface of reactive system via genetic algorithm
| Authors | Wiliam Ferreira da Cunha, Luiz Fernando Roncaratti, Ricardo Gargano, Geraldo Magela e Silva |
|---|---|
| Categories | |
| ArXiv ID | physics/0511131 |
| URL | https://arxiv.org/abs/physics/0511131 |
Abstract
In this work, we present a new fitting of the Na+HF potential energy surface (PES) utilizing a new optmization method based in Genetic Algorithm. Topology studies, such as isoenergetic contours and Minimum Energy Path(MEP), show that the quality of this new PES is comparable to the best PES of literature. These facts, suggests that this new approach can be utilized as new tool to fit PES of reactive systems.
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"abstract": "In this work, we present a new fitting of the Na+HF potential energy surface\n(PES) utilizing a new optmization method based in Genetic Algorithm. Topology\nstudies, such as isoenergetic contours and Minimum Energy Path(MEP), show that\nthe quality of this new PES is comparable to the best PES of literature. These\nfacts, suggests that this new approach can be utilized as new tool to fit PES\nof reactive systems.",
"arxiv_id": "physics/0511131",
"authors": [
"Wiliam Ferreira da Cunha",
"Luiz Fernando Roncaratti",
"Ricardo Gargano",
"Geraldo Magela e Silva"
],
"categories": [
"physics.comp-ph"
],
"title": "Fitting potential energy surface of reactive system via genetic algorithm",
"url": "https://arxiv.org/abs/physics/0511131"
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