Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session C32: Theory and Experiment for Complex Systems in Gas Phase (A)
2:30 PM–5:06 PM,
Monday, March 4, 2019
BCEC
Room: 204A
Sponsoring
Unit:
DCP
Chair: Cristina Puzzarini
Abstract: C32.00006 : A Stochastic Non-empirical approach in the problem of the reaction path seeking*
4:42 PM–4:54 PM
Presenter:
Iurii Nagornov
(Department of Physics, University of Tokyo)
Authors:
Iurii Nagornov
(Department of Physics, University of Tokyo)
Ryosuke Akashi
(Department of Physics, University of Tokyo)
In our method we employ a stochastic equation, with which the distribution of the “walkers” representing atomic positions move up the potential surface through the valleys to the saddle points. The key to the successful tracking of the minimum-energy paths is the choice of the initial position. We designed a systematic method to generate initial atomic coordinates and efficiently simulate the paths to the saddle points starting from them. We demonstrate our method with several systems such as argon clusters.
*MEXT as Exploratory Challenge on Post-K computer (Frontiers of Basic Science: Challenging the Limits)
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