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Abstract: A global search for possible LiF cluster structures is performed, up toLiF8. The method is based on simulated annealing, where all the energies areevaluated on the ab initio level. In addition, the threshold algorithm isemployed to determine the energy barriers for the transitions among thesestructures, for the cluster LiF4, again on the ab initio level; and thecorresponding tree graph is obtained.



Autor: K. Doll, J. C. Schoen, M. Jansen

Fuente: https://arxiv.org/







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