Structural optimization of molecular clusters with density functional theory combined with basin hopping
Journal Article
Do, H., & Besley, N. A. Structural optimization of molecular clusters with density functional theory combined with basin hopping. Journal of Chemical Physics, 137(13), Article 134106. https://doi.org/10.1063/1.4755994
Identifying the energy minima of molecular clusters is a challenging problem. Traditionally, search algorithms such as simulated annealing, genetic algorithms, or basin hopping are usually used in conjunction with empirical force fields. We have impl... Read More about Structural optimization of molecular clusters with density functional theory combined with basin hopping.