Nudged Elastic Band Method for Finding Minimum Energy Paths of Transitions

Classical and Quantum Dynamics in Condensed Phase Simulations, pp. 385-404 (1998) No AccessNudged elastic band method for finding minimum energy paths of transitionsHANNES JÓNSSON, GREG MILLS, and KARSTEN W. JACOBSENHANNES JÓNSSONDepartment of Chemistry, Box 351700, University of Washington, Seattle, WA 98195-1700, USACAMP, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, DenmarkTo whom correspondance should be addressed., GREG MILLSDepartment of Chemistry, Box 351700, University of Washington, Seattle, WA 98195-1700, USA, and KARSTEN W. JACOBSENCAMP, Department of Physics, Technical University of Denmark, DK-2800 Lyngby, Denmarkhttps://doi.org/10.1142/9789812839664_0016Cited by:949 PreviousNext AboutSectionsPDF/EPUB ToolsAdd to favoritesDownload CitationsTrack CitationsRecommend to Library ShareShare onFacebookTwitterLinked InRedditEmail Abstract: The following sections are included: Introduction Chain-of-states methods The NEB method Implementation of the NEB method Application to an adatom hop on a surface What happens if the springs are skipped? An object function for NEB Summary APPENDIX A. 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