Implementation of distortion symmetry for the nudged elastic band method with DiSPy

Jason M. Munro, Vincent S. Liu, Venkatraman Gopalan, Ismaila Dabo

Research output: Contribution to journalArticle

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 LiNbO 3 . Previously reported pathways are more easily obtained, with new paths also being found which involve a higher degree of atomic coordination.

Original languageEnglish (US)
Article number52
Journalnpj Computational Materials
Volume5
Issue number1
DOIs
StatePublished - Dec 1 2019

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Pathway
Symmetry
Path
Ferroelectric materials
Conserve
Group Theory
Representation Theory
Energy
Kinetics
Perturbation
Software

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

Cite this

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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 LiNbO 3 . Previously reported pathways are more easily obtained, with new paths also being found which involve a higher degree of atomic coordination.",
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Implementation of distortion symmetry for the nudged elastic band method with DiSPy. / Munro, Jason M.; Liu, Vincent S.; Gopalan, Venkatraman; Dabo, Ismaila.

In: npj Computational Materials, Vol. 5, No. 1, 52, 01.12.2019.

Research output: Contribution to journalArticle

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