Pietrucci, Fabio
Andreoni, Wanda
Graph Theory Meets Ab Initio Molecular Dynamics: Atomic Structures and Transformations at the Nanoscale
Physical Review Letters
10.1103/PhysRevLett.107.085504
107

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 orderdisorder transition. Once combined with ab initio metadynamics, these coordinates are shown to be a powerful tool for the discovery of lowenergy isomers of molecules and nanoclusters as well as for a blind exploration of isomerization, association, and dissociation reactions.
CrystalStructure Prediction;
PotentialEnergy Surface;
Sized Silicon Clusters;
Quantum Forces;
Search Method;
Pyrolysis;
Microclusters;
Optimization;
Stability;
Chemistry;
2011