R-NEB: Accelerated Nudged Elastic Band Calculations by Use of Reflection Symmetry
Author:
Affiliation:
1. Department of Energy Conversion and Storage, Technical University of Denmark, Fysikvej, 2800 Kgs. Lyngby, Denmark
2. Science Institute and Faculty of Physical Sciences, University of Iceland, 107 Reykjavík, Iceland
Funder
Villum Fonden
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b01229
Reference23 articles.
1. Quantum and thermal effects inH2dissociative adsorption: Evaluation of free energy barriers in multidimensional quantum systems
2. Nudged elastic band method for finding minimum energy paths of transitions
3. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
4. A climbing image nudged elastic band method for finding saddle points and minimum energy paths
5. A super-linear minimization scheme for the nudged elastic band method
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