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Paths to which the nudged elastic band converges
2011
Journal of Computational Chemistry
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A recent letter to the editor (Quapp and Bofill, J Comput Chem 2010, 31, 2526) claims that the nudged elastic band (NEB) method can converge toward gradient extremal paths and not to steepest descent paths ...
to the path. ...
Wolfgang Quapp and Antoni Aguilar-Mogas for supplying their NEB codes and also the anonymous reviewers for their helpful comments. ...
doi:10.1002/jcc.21748
pmid:21328409
fatcat:yxiom4lds5drhdaksmjh7oswga
Low-Scaling Algorithm for Nudged Elastic Band Calculations Using a Surrogate Machine Learning Model
2019
Physical Review Letters
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2018 pre-print arXiv:1811.08022v1 fatcat:e3slna3mzvhl3bqxmgjhgedvhu
In our surrogate model approach, the cost of converging the elastic band no longer scales with the number of moving images on the path. ...
We present the incorporation of a surrogate Gaussian Process Regression (GPR) atomistic model to greatly accelerate the rate of convergence of classical Nudged Elastic Band (NEB) calculations. ...
The Nudged Elastic Band (NEB) algorithm is the most popular method for calculating transition states in chemical systems [1] [2] [3] . ...
doi:10.1103/physrevlett.122.156001
fatcat:uj4leuyu7rbbbnjga3zvnpyrm4
A doubly nudged elastic band method for finding transition states
2004
Journal of Chemical Physics
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2004 pre-print arXiv:cond-mat/0402209v1 fatcat:424wezm6gje23kghvlp36ksxmm
A modification of the nudged elastic band (NEB) method is presented that enables stable optimisations to be run using both the limited-memory quasi-Newton (L-BFGS) and slow-response quenched velocity Verlet ...
We find that the fastest DNEB approach (DNEB/L-BFGS) can be quicker by up to two orders of magnitude. ...
1 . 1 Graphical representation of the nudged elastic band approach. ...
doi:10.1063/1.1636455
pmid:15268346
fatcat:wp6njlkbw5gvvdidihrb26yrea
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
2004
Journal of Chemical Physics
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than the string method or the nudged elastic band method. ...
This paper compares the growing string method to the string method and to the nudged elastic band method using the alanine dipeptide rearrangement as an example. ...
The authors would like to thank Professor Martin Head-Gordon and Q-Chem ͑Ref. 36͒ for supplying the electronic structure code used in this work. ...
doi:10.1063/1.1691018
pmid:15267702
fatcat:bchqlrf4bzfeziwsfllkhyrgpi
Nudged elastic band calculations accelerated with Gaussian process regression
2017
Journal of Chemical Physics
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Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path. ...
as input in the minimum energy path calculation, thereby improving stability and reducing the number of iterations needed for convergence. ...
We acknowledge the computational resources provided by the Aalto Science-IT project and the Computer Services of the University of Iceland. ...
doi:10.1063/1.4986787
pmid:29055305
fatcat:ybmowbk57fdvzaoyzceaf5o3eq
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
2000
Journal of Chemical Physics
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A modification of the nudged elastic band method for finding minimum energy paths is presented. ...
One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. ...
An essential feature of the NEB method, which distinguishes it from other elastic band methods, 23-25 is a force projection which ensures that the spring forces do not interfere with the convergence of ...
doi:10.1063/1.1329672
fatcat:ooniihnpvfdlvachyhak4gdez4
Nudged-elastic band method with two climbing images: Finding transition states in complex energy landscapes
2015
Journal of Chemical Physics
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The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with serpentine minimal energy ...
path (MEP). ...
INTRODUCTION The Nudged-Elastic band (NEB) method has become a workhorse in determining the transition states (TS) and minimum-energy paths (MEPs) for both fixed-cell 2 and generalized solid-state transformations ...
doi:10.1063/1.4905209
pmid:25591337
fatcat:bmspirdd3vb27bxuapemloatra
PASTA: Python Algorithms for Searching Transition stAtes
2018
Computer Physics Communications
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2018 pre-print arXiv:1805.00085v1 fatcat:5nawiwjbwnb7jb2fk6tf2wn7si
The module is written in python and can perform nudged elastic band, climbing image nudged elastic band and automated nudged elastic band calculations. ...
Chemical reactions are often associated with an energy barrier along the reaction pathway which hinders the spontaneity of the reaction. ...
We thank the Supercomputer Education and Research Centre (SERC) at Indian Institute of Science (IISc) and Korea Institute of Science and Technology (KIST) for providing the computational facilities. ...
doi:10.1016/j.cpc.2018.06.026
fatcat:uy7q3x44ivfmtassakvhppetzy
Adaptive nudged elastic band approach for transition state calculation
2002
Journal of Chemical Physics
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Our algorithm is a variation of the well-established nudged elastic band method and leads to significant improvements in efficiency and accuracy. ...
We incorporated the climbing image extension of the nudged elastic band method and compared it against the original approach on two-dimensional model potential energy surfaces. ...
The climbing image nudged elastic band ͑CI-NEB͒ method 7 is an improvement of the original algorithm in which one of the images climbs up to the exact saddle point. ...
doi:10.1063/1.1495401
fatcat:mrtwnuwd65dfjiq7qyxk6223x4
A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
2008
Computer Physics Communications
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A directionally heated nudged elastic band method is introduced to search for thermally activated events without the knowledge of final states, which is then applied to an ensemble of bands in a path ensemble ...
A scalable parallel algorithm has been designed to study long-time dynamics of many-atom systems based on the nudged elastic band method, which performs mutually constrained molecular dynamics simulations ...
Numerical tests were performed at the University of Southern California using ...
doi:10.1016/j.cpc.2007.09.011
fatcat:5img3cgvtvayvdgsacax7dcdga
Optimization methods for finding minimum energy paths
2008
Journal of Chemical Physics
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We compare the nudged elastic band ͑NEB͒, doubly nudged elastic band, string, and simplified string methods, each with a set of commonly used optimizers. ...
path. ...
ACKNOWLEDGMENTS We would like to thank David Wales and Andri Arnaldsson for helpful comments and suggestions. This work was supported by the National Science Foundation from a NSF-CAREER award ͑No. ...
doi:10.1063/1.2841941
pmid:18397052
fatcat:6kqjmww6qrg3jjug2zodcmilde
On the Possible Coordination on a 3MC State Itself? Mechanistic Investigation Using DFT-Based Methods
2020
Inorganics
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As estimated from Nudged Elastic Band calculations, the energy barrier along the minimum energy path is 20 kcal/mol. ...
The approach of the NCMe lone pair contributes to destabilizing the dσ* orbital by electrostatic repulsion. ...
Conflicts of Interest: The authors declare no conflict of interest. ...
doi:10.3390/inorganics8020015
fatcat:la3u3as6avgwblepupndg3rzdm
Optimal Paths Between Parameter Estimates in Non-linear ODE Systems Using the Nudged Elastic Band Method
2019
Frontiers in Physics
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For optimal path finding, we adapt the nudged elastic band (NEB) method and apply our approach to a benchmark model with a suboptimal optimization result, which yields a preferable grouping of fits afterwards ...
as typically presumed, or if they are only a result of incompletely converged optimization runs and could be merged by a connecting path to a single optimum by e.g., fine-tuning of the numeric algorithms ...
Nudged Elastic Band Method Spring methods for path finding, are characterized by an elastic band or a chain-of-states which is applied to a high-dimensional landscape and converges to an optimal path between ...
doi:10.3389/fphy.2019.00149
fatcat:n5mlued6n5ejrly3l67nf5f5wu
Finding transition states for crystalline solid-solid phase transformations
2005
Proceedings of the National Academy of Sciences of the United States of America
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Abbreviations: CINEB, climbing image-nudged elastic band; EB, elastic band; MEP, minimum energy path; NEB, nudged elastic band; OF DFT, orbital-free density functional theory; SSNEB, solid-state nudged ...
II) to the PNAS office. ...
Validation To validate this new method, which we term the solid-state-nudged elastic band (SSNEB) technique, we investigate solid-solid phase transformations in lithium. ...
doi:10.1073/pnas.0408127102
pmid:15863621
pmcid:PMC1100746
fatcat:garv5fx7krfpzcarqutmmw2gii
Twin nucleation in Ti: A study using nudged elastic band (NEB) method
[article]
2022
arXiv
pre-print
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We performed atomistic calculations based on the nudged elastic band method to identify the minimum energy path and activation energy associated with 10-12 twin nucleation in titanium. ...
The challenge resides mainly in the biased regional lattice transformation associated with twin formation in defiance of its obedience to a threshold stress law which could be fulfilled in regions where ...
NEB overcomes these shortcomings by using force projection scheme to converge the elastic band to the MEP [31] . There are other available schemes which converge the elastic band to the MEP. ...
arXiv:2201.12444v1
fatcat:fqnlz3va55dfpozj6cvaln6hpa
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