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| Nudged Elastic Band módszer× | Molekuláris dinamika× | |
|---|---|---|
| Tudományterület | Anyagtudomány | Anyagtudomány |
| Módszercsalád | Process / pipeline | Process / pipeline |
| Keletkezés éve≠ | 1998 | 1957 |
| Megalkotó≠ | Hannes Jónsson | Alder and Wainwright |
| Típus≠ | Optimization method | Simulation method |
| Alapmű≠ | 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. link ↗ | Alder, B. J., & Wainwright, T. E. (1957). Phase transition for a hard sphere system. The Journal of Chemical Physics, 27(5), 1208-1209. DOI ↗ |
| Alternatív nevek | NEB, elastic band method, transition-path finding | MD simulation, molecular dynamics simulation, atomistic simulation |
| Kapcsolódó | 3 | 3 |
| Összefoglaló≠ | 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. | Molecular Dynamics (MD) is a computational technique that simulates the motion of atoms and molecules by solving Newton's equations of motion under specified forces. Pioneered by Alder and Wainwright in 1957, MD integrates time-dependent atomic trajectories from initial positions, allowing prediction of material properties, phase transitions, and dynamic behavior. It bridges the gap between quantum mechanics (which determines interatomic forces) and macroscopic phenomena (accessible only through experiment), enabling study of timescales from femtoseconds to microseconds and length scales from angstroms to hundreds of nanometers. |
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