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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
American Institute of Physics
2012
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| Online Access: | http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/ http://eprints.nottingham.ac.uk/29968/1/JCP-basin.pdf |