Using swarm intelligence for finding transition states and reaction paths

作者：Fournier Rene^*; Bulusu Satya; Chen Stephen; Tung Jamie

来源：Journal of Chemical Physics, 2011, 135(10): 104117.

DOI：10.1063/1.36335151

We describe an algorithm that explores potential energy surfaces (PES) and finds approximate reaction paths and transition states. A few (approximate to 6) evolving atomic configurations ("climbers") start near a local minimum M1 of the PES. The climbers seek a shallow ascent, low energy, path toward a saddle point S12, cross over to another valley of the PES, and climb down to a new minimum M2 that was not known beforehand. Climbers use both energy and energy derivatives to make individual decisions, and they use relative fitness to make team-based decisions. In sufficiently long runs, they keep exploring and may go through a sequence M1-S12-M2-S23-M3 ... of minima and saddle points without revisiting any of the critical points. We report results on eight small test systems that highlight advantages and disadvantages of the method. We also investigated the PES of Li-8, Al-7(+), Ag-7, and Ag2NH3 to illustrate potential applications of this new method.

• 出版日期2011-9-14