Kick-Fukui: A Fukui Function-Guided Method for Molecular Structure Prediction
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Archivos
Fecha
2021-08-23
Profesor/a GuĆa
Facultad/escuela
Idioma
en
TĆtulo de la revista
ISSN de la revista
TĆtulo del volumen
Editor
American Chemical Society
Nombre de Curso
Licencia CC
AtribuciĆ³n/Reconocimiento 4.0 Internacional
CC BY 4.0
Deed
Licencia CC
https://creativecommons.org/licenses/by/4.0/deed.es
Resumen
Here, we introduce a hybrid method, named Kick-Fukui, to explore the potential energy surface (PES) of clusters and molecules using the Coulombic integral between the Fukui functions in the first screening of the best individuals. In the process, small stable molecules or clusters whose combination has the stoichiometry of the explored species are used as assembly units. First, a small set of candidates has been selected from a large and stochastically generated (Kick) population according to the maximum value of the Coulombic integral between the Fukui functions of both fragments. Subsequently, these few candidates are optimized using a gradient method and density functional theory (DFT) calculations. The performance of the program has been evaluated to explore the PES of various systems, including atomic and molecular clusters. In most cases studied, the global minimum (GM) has been identified with a low computational cost. The strategy does not allow to identify the GM of some silicon clusters; however, it predicts local minima very close in energy to the GM that could be used as the initial population of evolutionary algorithms. Ā©
Notas
IndexaciĆ³n: Scopus.
Palabras clave
Computation theory, Density functional theory, Evolutionary algorithms, Global optimization, Gradient methods, Molecules, Potential energy, Quantum chemistry
CitaciĆ³n
Journal of Chemical Information and Modeling, Volume 61, Issue 8, Pages 3955 - 3963, 23 August 2021
DOI
10.1021/acs.jcim.1c00605