Contour Exploration with Potentiostatic Kinematics

TL;DR

This paper presents a novel method called potentiostatic kinematics for exploring potential energy contours in complex systems, using an iterative algorithm that predicts and corrects configurations based on energy curvature, with applications demonstrated in atomic models.

Contribution

The paper introduces a new iterative algorithm for potential energy contour exploration that combines curvature estimates with correction terms, implemented in an open-source atomic simulation package.

Findings

Method is stable across various hyperparameters.

Accurate in predicting potential energy contours.

Applicable to atomic structure models in molecular dynamics.

Abstract

We introduce a method of exploring potential energy contours 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 configurations space coordinates on the potential energy contour 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 (ASE) package for atomic simulation.