Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths.
Sign Up to like & getrecommendations! Published in 2023 at "Journal of computational chemistry"
DOI: 10.1002/jcc.27169
Abstract: The nudged elastic band (NEB) method has been widely employed for reaction path (RP) finding; however, certain NEB calculations do not converge to the minimum energy paths (MEPs) because of the occurrence of kinks, which… read more here.
Keywords: elastic stiffness; stiffness band; nudged elastic; method ... See more keywords
Protocol for Directing Nudged Elastic Band Calculations to the Minimum Energy Pathway: Nurturing Errant Calculations Back to Convergence.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00926
Abstract: The combination of density functional theory (DFT) and the nudged elastic band (NEB) method offers a practical tool for the discovery of underlying reaction mechanisms related to the synthesis of functional materials. However, in practice,… read more here.
Keywords: elastic band; nudged elastic; minimum energy; energy pathway ... See more keywords
Machine Learning in Computational Chemistry: An Evaluation of Method Performance for Nudged Elastic Band Calculations.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00708
Abstract: The localization of transition states and the calculation of reaction pathways are routine tasks of computational chemists, but often very CPU-intense problems, in particular for large systems. The standard algorithm for this purpose is the… read more here.
Keywords: machine learning; elastic band; chemistry; method ... See more keywords
Implementation of distortion symmetry for the nudged elastic band method with DiSPy
Sign Up to like & getrecommendations! Published in 2019 at "npj Computational Materials"
DOI: 10.1038/s41524-019-0188-x
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… read more here.
Keywords: elastic band; method; distortion symmetry; symmetry ... See more keywords