| Autor: |
Yañez O; Center of New Drugs for Hypertension (CENDHY), 8380494 Santiago, Chile.; Department of Pharmaceutical Science and Technology, School of Chemical and Pharmaceutical Sciences, Universidad de Chile, 8380494 Santiago, Chile.; Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, 8370035 Santiago, Chile., Báez-Grez R; Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, 8370035 Santiago, Chile., Inostroza D; Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, 8370035 Santiago, Chile.; Universidad Andres Bello, Programa de Doctorado en Fisicoquímica Molecular, Facultad de Ciencias Exactas, 8370035 Santiago, Chile., Pino-Rios R; Laboratorio de Química Teórica, Facultad de Química y Biología, Universidad de Santiago de Chile (USACH), 8320000 Santiago, Chile., Rabanal-León WA; Departamento de Química Analítica e Inorgánica, Facultad de Ciencias Químicas, Universidad de Concepción, Edmundo Larenas 129, Casilla 160-C, 4070371 Concepción, Chile., Contreras-García J; Sorbonne Universités and CNRS, Laboratoire de Chimie Théorique (LCT), 75005 Paris, France., Cardenas C; Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla 635, Santiago 7790681, Chile.; Centro para el Desarrollo de la Nanociencias y Nanotecnologia, CEDENNA, Avenida Ecuador 3493, 9170124 Santiago, Chile., Tiznado W; Computational and Theoretical Chemistry Group, Departamento de Ciencias Químicas, Facultad de Ciencias Exactas, Universidad Andres Bello, República 498, 8370035 Santiago, Chile. |
| Abstrakt: |
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. |
