Energy landscape of a Lennard-Jones liquid: Statistics of stationary points

Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation k(u) is revealed. The degree of instability of typical statio...

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Veröffentlicht in:arXiv.org 2001-04
Hauptverfasser: Broderix, Kurt, Bhattacharya, Kamal K, Cavagna, Andrea, Zippelius, Annette, Giardina, Irene
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Sprache:eng
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Zusammenfassung:Molecular dynamics simulations are used to generate an ensemble of saddles of the potential energy of a Lennard-Jones liquid. Classifying all extrema by their potential energy u and number of unstable directions k, a well defined relation k(u) is revealed. The degree of instability of typical stationary points vanishes at a threshold potential energy, which lies above the energy of the lowest glassy minima of the system. The energies of the inherent states, as obtained by the Stillinger-Weber method, approach the threshold energy at a temperature close to the mode-coupling transition temperature Tc.
ISSN:2331-8422
DOI:10.48550/arxiv.0007258