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research article

Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale

Pietrucci, Fabio
•
Andreoni, Wanda
2011
Physical Review Letters

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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Type
research article
DOI
10.1103/PhysRevLett.107.085504
Web of Science ID

WOS:000293977000011

Author(s)
Pietrucci, Fabio
Andreoni, Wanda
Date Issued

2011

Published in
Physical Review Letters
Volume

107

Article Number

085504

Subjects

Crystal-Structure Prediction

•

Potential-Energy Surface

•

Sized Silicon Clusters

•

Quantum Forces

•

Search Method

•

Pyrolysis

•

Microclusters

•

Optimization

•

Stability

•

Chemistry

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
SB  
Available on Infoscience
December 16, 2011
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/73692
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