Structural optimization of molecular clusters with density functional theory combined with basin hopping

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Structural optimization of molecular clusters with density functional theory combined with basin hopping

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 implemented a basin hopping search algorithm combined...

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Bibliographic Details
Main Authors:	Do, Hainam, Besley, Nicholas A.
Format:	Article
Published:	American Institute of Physics 2012
Subjects:	density functional theory hydrogen bonding molecular clusters
Online Access:	https://eprints.nottingham.ac.uk/29968/

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