期刊
PHYSICAL REVIEW LETTERS
卷 107, 期 8, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.107.085504
关键词
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Social permutation invariant coordinates are introduced describing the bond network around a given atom. They originate from the largest eigenvalue and the corresponding eigenvector of the contact matrix, are invariant under permutation of identical atoms, and bear a clear signature of an order-disorder transition. Once combined with ab initio metadynamics, these coordinates are shown to be a powerful tool for the discovery of low-energy isomers of molecules and nanoclusters as well as for a blind exploration of isomerization, association, and dissociation reactions.
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