Global optimization of atomic cluster structures using parallel genetic algorithms

The study of the structure and physical properties of atomic clusters is an extremely active area of research due to their importance, both in fundamental science and in applied technology. For medium size atomic clusters most of the structures reported today have been obtained by local optimization...

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Autores principales:	Oña, Ofelia Beatriz, Bazterra, Víctor Eduardo, Caputo, María Cristina, Ferraro, Marta Beatriz, Facelli, Julio César
Publicado:	2006
Materias:	Atomic clusters Cluster's energetics Local optimizations Approximation theory Atoms Genetic algorithms Global optimization Optimization Probability density function Crystal structure
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02729172_v894_n_p277_Ona http://hdl.handle.net/20.500.12110/paper_02729172_v894_n_p277_Ona
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_02729172_v894_n_p277_Ona
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spelling	paper:paper_02729172_v894_n_p277_Ona2023-06-08T15:25:27Z Global optimization of atomic cluster structures using parallel genetic algorithms Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César Atomic clusters Cluster's energetics Local optimizations Approximation theory Atoms Genetic algorithms Global optimization Optimization Probability density function Crystal structure The study of the structure and physical properties of atomic clusters is an extremely active area of research due to their importance, both in fundamental science and in applied technology. For medium size atomic clusters most of the structures reported today have been obtained by local optimizations of plausible structures using DFT (Density Functional Theory) methods and/or by global optimizations in which much more approximate methods are used to calculate the cluster's energetics. Our previous work shows that these approaches can not be reliably used to study atomic cluster structures and that approaches based on global optimization schemes are needed. In this paper, we report the implementation and application of a parallel Genetic Algorithm (GA) to predict the structure of medium size atomic clusters. © 2006 Materials Research Society. Fil:Oña, O. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Bazterra, V.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Caputo, M.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Ferraro, M.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Facelli, J.C. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2006 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02729172_v894_n_p277_Ona http://hdl.handle.net/20.500.12110/paper_02729172_v894_n_p277_Ona
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Atomic clusters Cluster's energetics Local optimizations Approximation theory Atoms Genetic algorithms Global optimization Optimization Probability density function Crystal structure
spellingShingle	Atomic clusters Cluster's energetics Local optimizations Approximation theory Atoms Genetic algorithms Global optimization Optimization Probability density function Crystal structure Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César Global optimization of atomic cluster structures using parallel genetic algorithms
topic_facet	Atomic clusters Cluster's energetics Local optimizations Approximation theory Atoms Genetic algorithms Global optimization Optimization Probability density function Crystal structure
description	The study of the structure and physical properties of atomic clusters is an extremely active area of research due to their importance, both in fundamental science and in applied technology. For medium size atomic clusters most of the structures reported today have been obtained by local optimizations of plausible structures using DFT (Density Functional Theory) methods and/or by global optimizations in which much more approximate methods are used to calculate the cluster's energetics. Our previous work shows that these approaches can not be reliably used to study atomic cluster structures and that approaches based on global optimization schemes are needed. In this paper, we report the implementation and application of a parallel Genetic Algorithm (GA) to predict the structure of medium size atomic clusters. © 2006 Materials Research Society.
author	Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César
author_facet	Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César
author_sort	Oña, Ofelia Beatriz
title	Global optimization of atomic cluster structures using parallel genetic algorithms
title_short	Global optimization of atomic cluster structures using parallel genetic algorithms
title_full	Global optimization of atomic cluster structures using parallel genetic algorithms
title_fullStr	Global optimization of atomic cluster structures using parallel genetic algorithms
title_full_unstemmed	Global optimization of atomic cluster structures using parallel genetic algorithms
title_sort	global optimization of atomic cluster structures using parallel genetic algorithms
publishDate	2006
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_02729172_v894_n_p277_Ona http://hdl.handle.net/20.500.12110/paper_02729172_v894_n_p277_Ona
work_keys_str_mv	AT onaofeliabeatriz globaloptimizationofatomicclusterstructuresusingparallelgeneticalgorithms AT bazterravictoreduardo globaloptimizationofatomicclusterstructuresusingparallelgeneticalgorithms AT caputomariacristina globaloptimizationofatomicclusterstructuresusingparallelgeneticalgorithms AT ferraromartabeatriz globaloptimizationofatomicclusterstructuresusingparallelgeneticalgorithms AT facellijuliocesar globaloptimizationofatomicclusterstructuresusingparallelgeneticalgorithms
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Global optimization of atomic cluster structures using parallel genetic algorithms

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