Ab initio energy landscape of LiF clusters

Details Ab initio energy landscape of LiF clusters Ab initio energy landscape of LiF clusters

2010-07-20

arxiv.org/abs/1007.3356v1

J Chem. Phys. 133, 024107 (2010)

Physics

Condensed Matter

Materials Science

Scientific paper

10.1063/1.3455708

A global search for possible LiF cluster structures is performed, up to (LiF)8. The method is based on simulated annealing, where all the energies are evaluated on the ab initio level. In addition, the threshold algorithm is employed to determine the energy barriers for the transitions among these structures, for the cluster (LiF)4, again on the ab initio level; and the corresponding tree graph is obtained.

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