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  Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

Ásgeirsson, V., Birgisson, B. O., Bjornsson, R., Becker, U., Neese, F., Riplinger, C., et al. (2021). Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following. Journal of Chemical Theory and Computation, 17(8), 4929-4945. doi:10.1021/acs.jctc.1c00462.

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ct1c00462_si_001.pdf (Supplementary material), 23MB
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Ásgeirsson, Vilhjálmur1, Author
Birgisson, Benedikt Orri1, Author
Bjornsson, Ragnar2, Author           
Becker, Ute3, Author           
Neese, Frank4, Author           
Riplinger, Christoph5, Author
Jónsson, Hannes1, Author
Affiliations:
1Science Institute and Faculty of Physical Sciences, University of Iceland, VR-III, 107 Reykjavík, Iceland, ou_persistent22              
2Research Department DeBeer, Max Planck Institute for Chemical Energy Conversion, Max Planck Society, ou_3023871              
3Research Group Wennmohs, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541706              
4Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              
5FaccTs GmbH, Rolandstrasse 67, 50677 Cologne, Germany, ou_persistent22              

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 Abstract: The climbing image nudged elastic band method (CI-NEB) is used to identify reaction coordinates and to find saddle points representing transition states of reactions. It can make efficient use of parallel computing as the calculations of the discretization points, the so-called images, can be carried out simultaneously. In typical implementations, the images are distributed evenly along the path by connecting adjacent images with equally stiff springs. However, for systems with a high degree of flexibility, this can lead to poor resolution near the saddle point. By making the spring constants increase with energy, the resolution near the saddle point is improved. To assess the performance of this energy-weighted CI-NEB method, calculations are carried out for a benchmark set of 121 molecular reactions. The performance of the method is analyzed with respect to the input parameters. Energy-weighted springs are found to greatly improve performance and result in successful location of the saddle points in less than a thousand energy and force evaluations on average (about a hundred per image) using the same set of parameter values for all of the reactions. Even better performance is obtained by stopping the calculation before full convergence and complete the saddle point search using an eigenvector following method starting from the location of the climbing image. This combination of methods, referred to as NEB-TS, turns out to be robust and highly efficient as it reduces the average number of energy and force evaluations down to a third, to 305. An efficient and flexible implementation of these methods has been made available in the ORCA software.

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Language(s): eng - English
 Dates: 2021-05-102021-07-182021-08-10
 Publication Status: Published in print
 Pages: 17
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acs.jctc.1c00462
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Title: Journal of Chemical Theory and Computation
  Abbreviation : J. Chem. Theory Comput.
Source Genre: Journal
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Publ. Info: Washington, D.C. : American Chemical Society
Pages: - Volume / Issue: 17 (8) Sequence Number: - Start / End Page: 4929 - 4945 Identifier: ISSN: 1549-9618
CoNE: https://pure.mpg.de/cone/journals/resource/111088195283832