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Oña, O.; Bazterra, V.E.; Caputo, M.C.; Ferraro, M.B.; Facelli, J.C. "Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms" (2005) Physical Review A - Atomic, Molecular, and Optical Physics. 72(5)
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Abstract:

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.

Registro:

Documento: Artículo
Título:Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms
Autor:Oña, O.; Bazterra, V.E.; Caputo, M.C.; Ferraro, M.B.; Facelli, J.C.
Filiación:Center for High Performance Computing, University of Utah, 155 South 1452 East, Salt Lake City, UT 84112-0190, United States
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Pab. I, 1428, Buenos Aires, Argentina
Palabras clave:Atomic cluster energies; Carr Parinello molecular dynamics code; Density functional theory; Computational complexity; Genetic algorithms; Global optimization; Molecular dynamics; Probability density function; Crystal structure
Año:2005
Volumen:72
Número:5
DOI: http://dx.doi.org/10.1103/PhysRevA.72.053205
Título revista:Physical Review A - Atomic, Molecular, and Optical Physics
Título revista abreviado:Phys Rev A
ISSN:10502947
CODEN:PLRAA
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10502947_v72_n5_p_Ona

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Citas:

---------- APA ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B. & Facelli, J.C. (2005) . Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms. Physical Review A - Atomic, Molecular, and Optical Physics, 72(5).
http://dx.doi.org/10.1103/PhysRevA.72.053205
---------- CHICAGO ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Facelli, J.C. "Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms" . Physical Review A - Atomic, Molecular, and Optical Physics 72, no. 5 (2005).
http://dx.doi.org/10.1103/PhysRevA.72.053205
---------- MLA ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Facelli, J.C. "Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms" . Physical Review A - Atomic, Molecular, and Optical Physics, vol. 72, no. 5, 2005.
http://dx.doi.org/10.1103/PhysRevA.72.053205
---------- VANCOUVER ----------
Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Facelli, J.C. Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms. Phys Rev A. 2005;72(5).
http://dx.doi.org/10.1103/PhysRevA.72.053205