Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms

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The results of ab initio global optimizations of the structures of SinH, n=4-10, atomic clusters using a parallel genetic algorithm are presented. Driving the global search with the parallel implementation of the genetic algorithm are presented and using the density functional theory as implemented...

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Autores principales:	Oña, Ofelia Beatriz, Bazterra, Víctor Eduardo, Caputo, María Cristina, Ferraro, Marta Beatriz, Facelli, Julio César
Publicado:	2005
Materias:	Atomic cluster energies Carr Parinello molecular dynamics code Density functional theory Computational complexity Genetic algorithms Global optimization Molecular dynamics Probability density function Crystal structure
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v72_n5_p_Ona http://hdl.handle.net/20.500.12110/paper_10502947_v72_n5_p_Ona
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_10502947_v72_n5_p_Ona
record_format	dspace
spelling	paper:paper_10502947_v72_n5_p_Ona2023-06-08T16:02:19Z Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César Atomic cluster energies Carr Parinello molecular dynamics code Density functional theory Computational complexity Genetic algorithms Global optimization Molecular dynamics Probability density function Crystal structure The results of ab initio global optimizations of the structures of SinH, n=4-10, atomic clusters using a parallel genetic algorithm are presented. Driving the global search with the parallel implementation of the genetic algorithm are presented and using the density functional theory as implemented in the Carr-Parinello molecular dynamics code to calculate atomic cluster energies and perform the local optimization of their structures, we have been able to demonstrate that it is possible to perform global optimizations of the structure of atomic clusters using ab initio methods. The results show that this approach is able to find many structures that were not previously reported in the literature. Moreover, in most cases the new structures have considerable lower energies than those previously known. The results clearly demonstrate that these calculations are now possible and in spite of their larger computational demands provide more reliable results. © 2005 The American Physical 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. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v72_n5_p_Ona http://hdl.handle.net/20.500.12110/paper_10502947_v72_n5_p_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 cluster energies Carr Parinello molecular dynamics code Density functional theory Computational complexity Genetic algorithms Global optimization Molecular dynamics Probability density function Crystal structure
spellingShingle	Atomic cluster energies Carr Parinello molecular dynamics code Density functional theory Computational complexity Genetic algorithms Global optimization Molecular dynamics Probability density function Crystal structure Oña, Ofelia Beatriz Bazterra, Víctor Eduardo Caputo, María Cristina Ferraro, Marta Beatriz Facelli, Julio César Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms
topic_facet	Atomic cluster energies Carr Parinello molecular dynamics code Density functional theory Computational complexity Genetic algorithms Global optimization Molecular dynamics Probability density function Crystal structure
description	The results of ab initio global optimizations of the structures of SinH, n=4-10, atomic clusters using a parallel genetic algorithm are presented. Driving the global search with the parallel implementation of the genetic algorithm are presented and using the density functional theory as implemented in the Carr-Parinello molecular dynamics code to calculate atomic cluster energies and perform the local optimization of their structures, we have been able to demonstrate that it is possible to perform global optimizations of the structure of atomic clusters using ab initio methods. The results show that this approach is able to find many structures that were not previously reported in the literature. Moreover, in most cases the new structures have considerable lower energies than those previously known. The results clearly demonstrate that these calculations are now possible and in spite of their larger computational demands provide more reliable results. © 2005 The American Physical 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	Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms
title_short	Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms
title_full	Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms
title_fullStr	Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms
title_full_unstemmed	Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms
title_sort	ab initio global optimization of the structures of sinh, n=4-10, using parallel genetic algorithms
publishDate	2005
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v72_n5_p_Ona http://hdl.handle.net/20.500.12110/paper_10502947_v72_n5_p_Ona
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_version_	1768542899206619136

Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms

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