AUTOMATON: A Program That Combines a Probabilistic Cellular Automata and a Genetic Algorithm for Global Minimum Search of Clusters and Molecules

• Published in: Journal of chemical theory and computation Vol. 15; no. 2; pp. 1463 - 1475
• Main Authors: Yañez, Osvaldo, Báez-Grez, Rodrigo, Inostroza, Diego, Rabanal-León, Walter A, Pino-Rios, Ricardo, Garza, Jorge, Tiznado, W
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 12.02.2019
• Subjects: Atomic clusters; Atomic properties; Benzene; Biological evolution; Boron; Cellular automata; Genes; Genetic algorithms; Germanium; Isomers; Mutation; Organic chemistry; Organometallic compounds; Probabilistic methods; Silicon; Star clusters; Vapor phases

A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase, AUTOMATON, is introduced in this work. This program involves the following: first, the generation of an initial population, using a simplified probabilistic cellular automaton method, which...