Energy contour exploration with potentiostatic kinematics. (24th August 2021)

• Record Type: Journal Article
• Authors: Waters, Michael J; Rondinelli, James M
• Is Part Of: Journal of physics. Volume 33:Number 44(2021)
• Publication Date: 2021-08-24
• Subjects: molecular dynamics -- potential energy surface -- Frenet–Serret formulas -- differential geometry -- molecular mechanics -- interatomic potential; Condensed matter -- Periodicals; Matière condensée -- Périodiques; Vaste stoffen; Vloeistoffen; Natuurkunde; Electronic journals; Computer network resources; 530.4105
• DOI: 10.1088/1361-648X/ac1af0
• Languages: English
• ISSNs: 0953-8984

Abstract

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.