Energy contour exploration with potentiostatic kinematics

Michael J. Waters, James M. Rondinelli*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

We introduce a method of exploring potential energy contours (PECs) in complex dynamical systems based on potentiostatic kinematics wherein the systems are evolved with minimal changes to their potential energy. We construct a simple iterative algorithm for performing potentiostatic kinematics, which uses an estimate curvature to predict new configuration-space coordinates on the PEC and a potentiostat term component to correct for errors in prediction. Our methods are then applied to atomic structure models using an interatomic potential for energy and force evaluations as would commonly be invoked in a molecular dynamics simulation. Using several model systems, we assess the stability and accuracy of the method on different hyperparameters in the implementation of the potentiostatic kinematics. Our implementation is open source and available within the atomic simulation environment package.

Original languageEnglish (US)
Article number445901
JournalJournal of Physics Condensed Matter
Volume33
Issue number44
DOIs
StatePublished - Nov 2021

Keywords

  • Differential geometry
  • Frenet–Serret formulas
  • Interatomic potential
  • Molecular dynamics
  • Molecular mechanics
  • Potential energy surface

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics

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