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

Kurt Broderix·Kamal K. Bhattacharya·Andrea Cavagna·Annette Zippelius·Irene Giardina
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Abstract

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.

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Kurt Broderix, Kamal K. Bhattacharya, Andrea Cavagna, Annette Zippelius, Irene Giardina. 2001-04-09. Energy landscape of a Lennard-Jones liquid: Statistics of stationary points. https://doi.org/10.1103/physrevlett.85.5360

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