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Energy contour exploration with potentiostatic kinematics
Michael J Waters1, James M Rondinelli1
1Department of Materials Science and Engineering, Northwestern University, Evanston, IL 60208, United States of America.
Summary
We developed potentiostatic kinematics to explore potential energy contours in complex systems. This method efficiently navigates atomic structures, enhancing molecular dynamics simulations.
Area of Science:
- Computational chemistry
- Materials science
- Chemical physics
Background:
- Exploring potential energy contours (PECs) is crucial for understanding complex dynamical systems.
- Current methods can be computationally intensive for large systems.
Purpose of the Study:
- To introduce a novel method, potentiostatic kinematics, for efficient PEC exploration.
- To develop an iterative algorithm for navigating PECs with minimal energy change.
Main Methods:
- Potentiostatic kinematics evolves systems with minimal potential energy changes.
- An iterative algorithm uses curvature estimates and a potentiostat term for prediction and correction.
- Applied to atomic structure models using interatomic potentials, similar to molecular dynamics simulations.
Main Results:
- The method's stability and accuracy were assessed across various hyperparameters using model systems.
- Demonstrated effective exploration of PECs in atomic structure models.
Conclusions:
- Potentiostatic kinematics offers a stable and accurate approach for exploring PECs.
- The open-source implementation is available within the atomic simulation environment package, facilitating broader adoption.
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