Graph theory meets ab initio molecular dynamics: atomic structures and transformations at the nanoscale |
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Authors: | Pietrucci Fabio Andreoni Wanda |
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Institution: | Centre Européen de Calcul Atomique et Moléculaire (CECAM), Ecole Polytechnique Fédérale de Lausanne, Switzerland. fabio.pietrucci@epfl.ch |
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Abstract: | 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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