Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session A61: Understanding Amorphous Matter Through Modeling and Simulation
8:00 AM–10:48 AM,
Monday, March 6, 2023
Room: Room 418
Sponsoring
Unit:
DCOMP
Chair: Robert Riggleman, University of Pennsylvania
Abstract: A61.00005 : Accurate identification of basins of attraction in jammed and glassy systems*
9:12 AM–9:24 AM
Presenter:
Praharsh Suryadevara
(New York University)
Authors:
Praharsh Suryadevara
(New York University)
Mathias Casiulis
(New York University)
Stefano Martiniani
(New York University)
many studies of jammed and glassy systems. This mapping was previously established using
optimization algorithms neglecting the characteristics of the steepest descent ODE. We show that
directly solving for the trajectory using an implicit variable-order variable-step ODE solver (CVODE),
provides a nearly exact mapping for systems with more than 1000 particles. This allows us to
show that generic (and broadly adopted) optimizers never converge to the true basin of attraction
beyond a characteristic system size. We also present an approach that restricts the use of ODE
solvers only to the non-convex regions of the energy landscape, thus achieving significantly
improved performance with nearly no loss in accuracy. Finally, we explore the implications of
this incorrect mapping in the analysis of the structural relaxations of glassy systems.
*This work was supported by the Simons Center for Computational Physical Chemistry at NYU.
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