Authors
Ionel Rata, Alexandre A Shvartsburg, Mihai Horoi, Thomas Frauenheim, KW Michael Siu, Koblar A Jackson
Publication date
2000/7/17
Journal
Physical Review Letters
Volume
85
Issue
3
Pages
546
Publisher
American Physical Society
Description
We describe a novel method for the structural optimization of molecular systems. Similar to genetic algorithms (GA), our approach involves an evolving population in which new members are formed by cutting and pasting operations on existing members. Unlike previous GA's, however, the population in each generation has a single parent only. This scheme has been used to optimize Si clusters with 13–23 atoms. We have found a number of new isomers that are lower in energy than any previously reported and have properties in much better agreement with experimental data.
Total citations
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Scholar articles
I Rata, AA Shvartsburg, M Horoi, T Frauenheim… - Physical Review Letters, 2000