Vertaile menetelmiä

	Molekyylidynamiikka	Nudged Elastic Band -menetelmä
Tieteenala	Materiaalitiede	Materiaalitiede
Menetelmäperhe	Process / pipeline	Process / pipeline
Syntyvuosi	1957	1998
Kehittäjä	Alder and Wainwright	Hannes Jónsson
Tyyppi	Simulation method	Optimization method
Alkuperäislähde	Alder, B. J., & Wainwright, T. E. (1957). Phase transition for a hard sphere system. The Journal of Chemical Physics, 27(5), 1208-1209.	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.
Rinnakkaisnimet	MD simulation, molecular dynamics simulation, atomistic simulation	NEB, elastic band method, transition-path finding
Liittyvät	3	3
Tiivistelmä	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.	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.