doi:10.1103/PhysRevLett.107.085504
ISI:000293977000011
Pietrucci, Fabio
Andreoni, Wanda
Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale
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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.
2011-12-16T10:07:09Z
http://infoscience.epfl.ch/record/171061
http://infoscience.epfl.ch/record/171061
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