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首页> 外文期刊>The Journal of Chemical Physics >An automated nudged elastic band method
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An automated nudged elastic band method

机译：自动微调松紧带方法

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摘要

A robust, efficient, dynamic, and automated nudged elastic band (AutoNEB) algorithm to effectively locate transition states is presented. The strength of the algorithm is its ability to use fewer resources than the nudged elastic band (NEB) method by focusing first on converging a rough path before improving upon the resolution around the transition state. To demonstrate its efficiency, it has been benchmarked using a simple diffusion problem and a dehydrogenation reaction. In both cases, the total number of force evaluations used by the AutoNEB method is significantly less than the NEB method. Furthermore, it is shown that for a fast and robust relaxation to the transition state, a climbing image elastic band method where the full spring force, rather than only the component parallel to the local tangent to the path, is preferred especially for pathways through energy landscapes with multiple local minima. The resulting corner cutting does not affect the accuracy of the transition state as long as this is located with the climbing image method. Finally, a number of pitfalls often encountered while locating the true transition state of a reaction are discussed in terms of systematically exploring the multidimensional energy landscape of a given process. Published by AIP Publishing.
机译：提出了一种鲁棒，有效，动态和自动微调弹性带（AutoNEB）算法，以有效地定位过渡态。该算法的优势在于，它能够通过使用微调的弹性带（NEB）方法来使用更少的资源，方法是先关注于收敛粗糙的路径，然后再改善过渡状态的分辨率。为了证明其效率，已使用简单的扩散问题和脱氢反应对其进行了基准测试。在这两种情况下，AutoNEB方法使用的力评估总数明显少于NEB方法。此外，已显示出，为了快速且稳健地松弛到过渡状态，尤其对于通过能量的路径，优选使用全弹力而不是仅平行于路径的局部切线的分量的爬升图像弹性带方法。具有多个局部极小值的景观。只要通过爬升图像方法进行定位，所得的拐角切割就不会影响过渡状态的准确性。最后，在系统地探索给定过程的多维能量格局方面，讨论了在定位反应的真实过渡态时经常遇到的许多陷阱。由AIP Publishing发布。

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