Nudged elastic band method for finding minimum energy paths of transitions
Abstract
Contents 1 -- Introduction 389 2 -- Chain-of-states methods 391 3 -- The NEB method 394 4 -- Implementation of the NEB method 396 5 -- Application to an adatom hop on a surface 397 6 -- What happens if the springs are skipped? 399 7 -- An object function for NEB 400 8 -- Summary 402 A The two-dimensional test problems 403 A.1 Model I: LEPS potential . . . . . . . . . . . . . . . . . . . . . . . . . . . . 403 A.2 Model II: LEPS + Harmonic oscillator potential . . . . . . . . . . . . . . 403 NUDGED ELASTIC BAND METHOD 389 1. -- Introduction A common and important problem in theoretical chemistry and in condensed matter physics is the identification of a lowest energy path for a rearrangement of a group of atoms from one stable configuration to another. Such a path is often referred to as the `minimum energy path' (MEP). It is frequently used to define a `reaction coordinate' [1] for transitions, suc