Logo del repository
  1. Home
 
Opzioni

Activation-Relaxation Technique: An efficient way to find minima and saddle points of potential energy surfaces

Jay, Antoine
•
Gunde, Miha
•
Salles, Nicolas
altro
Hemeryck, Anne
2022
  • journal article

Periodico
COMPUTATIONAL MATERIALS SCIENCE
Abstract
The Activation-Relaxation Technique (ARTn) is an efficient technique for finding the minima and saddle points of multidimensional functions such as the potential energy surface of atomic systems in chemistry. In this work we detail and illustrate significant improvements made to the algorithm, regarding both preprocessing and the activation process itself. As showcased, these advances significantly reduce ARTn computational costs, especially when applied with ab initio description. With these modifications, ARTn establishes itself as a very efficient method for exploring the energy landscape and chemical reactions associated with complex mechanisms.
DOI
10.1016/j.commatsci.2022.111363
WOS
WOS:000800421800004
Archivio
https://hdl.handle.net/20.500.11767/135711
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85128238256
Diritti
open access
Soggetti
  • Atomistic diffusion

  • Settore FIS/03 - Fisi...

google-scholar
Get Involved!
  • Source Code
  • Documentation
  • Slack Channel
Make it your own

DSpace-CRIS can be extensively configured to meet your needs. Decide which information need to be collected and available with fine-grained security. Start updating the theme to match your nstitution's web identity.

Need professional help?

The original creators of DSpace-CRIS at 4Science can take your project to the next level, get in touch!

Realizzato con Software DSpace-CRIS - Estensione mantenuta e ottimizzata da 4Science

  • Impostazioni dei cookie
  • Informativa sulla privacy
  • Accordo con l'utente finale
  • Invia il tuo Feedback