• Chemistry
  • Published 2014

The Activation-Relaxation Technique

  title={The Activation-Relaxation Technique},
  author={Normand Mousseau},
While the first numerical methods for finding transition states (saddle points) go back to the 1970s and 1980s, with work in the physical chemistry community, ART, developed by Barkema and I in 1996, was the first open-ended search method for transition states designed for large systems, i.e. hundreds and thousands of atoms instead of a few atoms. ART, ART nouveau (an improved algorithm proposed by Malek and I in 2000) and similar methods by other groups are now routinely used in chemistry… CONTINUE READING