Abstract
The nudged elastic band (NEB) method is a commonly used approach for the calculation of minimum energy pathways of kinetic processes. However, the final paths obtained rely heavily on the nature of the initially chosen path. This often necessitates running multiple calculations with differing starting points in order to obtain accurate results. Recently, it has been shown that the NEB algorithm can only conserve or raise the distortion symmetry exhibited by an initial pathway. Using this knowledge, symmetry-adapted perturbations can be generated and used as a tool to systematically lower the initial path symmetry, enabling the exploration of other low-energy pathways that may exist. Here, the group and representation theory details behind this process are presented and implemented in a standalone piece of software (DiSPy). The method is then demonstrated by applying it to the calculation of ferroelectric switching pathways in LiNbO3. Previously reported pathways are more easily obtained, with new paths also being found which involve a higher degree of atomic coordination.
Highlights
A distortion is the pathway by which a system transforms in its transition between two or more physical states
The application to the discovery of minimum energy paths (MEPs) was further explored by Munro et al.,2 where MEPs overlooked by conventional techniques are consistently and systematically generated through symmetry-adapted perturbations made possible by distortion symmetry
We introduce a thorough treatment of distortion symmetry and its application to nudged elastic band (NEB) calculations employed by Munro et al.,2 providing a complete introduction to the concepts, mathematics, and methods of distortion symmetry
Summary
A distortion is the pathway by which a system transforms in its transition between two or more physical states. The application to the discovery of minimum energy paths (MEPs) was further explored by Munro et al., where MEPs overlooked by conventional techniques are consistently and systematically generated through symmetry-adapted perturbations made possible by distortion symmetry. It is shown how these are useful in enabling one to push an initial path along all possible unstable directions, and explore paths of lower energy that may exist locally in the potential energy landscape. We show the application of our method to ferroelectric switching in LiNbO3 using a software implementation called DiSPy (https://github.com/munrojm/DiSPy)
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
