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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
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Metadata
- Authors
- JÓNSSON, H., MILLS, G., & JACOBSEN, K. W.
- Venue
- Classical and Quantum Dynamics in Condensed Phase Simulations
- Publisher
- WORLD SCIENTIFIC
- Published
- 1998-06
- Pages
- 385-404
- OpenAlex
- W2086513155
- Cited by
- 2,174
- References
- 0
- FWCI
- 22.83
- Type
- conference paper
- Language
- en
- Open access
- closed
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- JÓNSSON, 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. https://doi.org/10.1142/9789812839664_0016
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