Nudged Elastic Band Method
The Nudged Elastic Band (NEB) method is a computational technique for finding minimum-energy transition paths between stable atomic configurations and estimating activation barriers. Developed by Jónsson, Mills, and Jacobsen in 1998, NEB connects initial and final states with a chain of images (configurations) held together by artificial springs, then optimizes the chain to trace a reaction pathway. The climbing-image variant, introduced by Henkelman in 2000, further refines the saddle point. NEB is the standard tool in materials science and chemistry for modeling diffusion, defect formation, and chemical reactions at the atomic scale.
Registre font
Les citacions es copien textualment del registre font del mètode. No s'infereix cap verificació a nivell de reclam d'elles.
- Jonsson, H., Mills, G., & Jacobsen, K. W. (1998). Nudged elastic band method for finding minimum energy paths of transitions. Classical and Quantum Dynamics in Condensed Phase Simulations. World Scientific. · URL
- Henkelman, G., Uberuaga, B. P., & Jonsson, H. (2000). A climbing image nudged elastic band method for finding saddle points and minimum energy paths. The Journal of Chemical Physics, 113(22), 9901-9904. · DOI 10.1063/1.1329672
- Sheppard, D., Terrell, R., & Henkelman, G. (2008). Optimization methods for finding minimum energy paths. The Journal of Chemical Physics, 128(13), 134106. · DOI 10.1063/1.2841941
Reclamacions curades
Les reclamacions s'han persistit al registre de proves, cadascuna amb la seva pròpia avaluació.
Aquesta vista no inventa una avaluació de reclam quan el registre no en té cap.
Mètodes relacionats
Generat a partir del gràfic de mètodes i mostrat com a relacions suggerides per la màquina; no s'infereix cap reclamació d'evidència.