Computational Materials Science2022，Vol.2099.DOI:10.1016/j.commatsci.2022.111363

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

Jay, Antoine Gunde, Miha Salles, Nicolas Poberznik, Matic Martin-Samos, Layla Richard, Nicolas de Gironcoli, Stefano Mousseau, Normand Hemeryck, Anne
Computational Materials Science2022，Vol.2099.DOI:10.1016/j.commatsci.2022.111363
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  • NSTL
  • Elsevier

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

Jay, Antoine 1Gunde, Miha 1Salles, Nicolas 2Poberznik, Matic 2Martin-Samos, Layla 2Richard, Nicolas 3de Gironcoli, Stefano 2Mousseau, Normand 4Hemeryck, Anne1
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作者信息

  • 1. Univ Toulouse
  • 2. CNR IOM
  • 3. CEA
  • 4. Univ Montreal
  • 折叠

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.

Key words

Activation-Relaxation Technique/Activated mechanisms/Atomistic modelling/Saddle-point search/Catalysis reactions/Atomistic diffusion/DYNAMICS

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出版年

2022
Computational Materials Science

Computational Materials Science

EISCI
ISSN：0927-0256
被引量4
参考文献量28
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