Geometrical properties of the potential energy of the soft-sphere binary mixture.
We report a detailed study of the stationary points (zero-force points) of the potential energy surface (PES) of a model structural glassformer. We compare stationary points found with two different algorithms (eigenvector following and square gradient minimization), and show that the mapping between instantaneous configuration and stationary points defined by those algorithms is as different as to strongly influence the instability index K versus temperature plot, which relevance in analyzing the liquid dynamics is thus questioned. On the other hand, the plot of K versus energy is much less sensitive to the algorithm employed, showing that the energy is the good variable to discuss geometric properties of the PES. We find new evidence of a geometric transition between a minima-dominated phase and a saddle-point-dominated one. We analyze the distances between instantaneous configurations and stationary points, and find that above the glass transition, the system is closer to saddle points than to minima.
Grigera
Tomás S
TS
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas (INIFTA), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Argentina. tgrigera@inifta.unlp.edu.ar