%0 Journal Article
%A Tikhonov, Denis
%A Santra, Robin
%T Two-state reaction path search using a quantum Monte Carlo-inspired approach
%J The journal of chemical physics
%V 164
%N 1
%@ 0021-9606
%C Melville, NY
%I American Institute of Physics
%M PUBDB-2026-00058
%P 014114
%D 2026
%X We present an algorithm for finding chemical reaction pathways using a Monte Carlo transition state search (MCTSS) scheme. Our strategy is a bidirectional two-state approach that simultaneously drives two Monte Carlo trajectories from reactants to products, and vice versa, until the trajectories meet. The trajectories are driven in a Metropolis-like procedure with transition probabilities based on the real-space diffusion Monte Carlo algorithm. A computationally inexpensive structure preselection procedure is used to guide the two trajectories toward each other. We performed a proof-of-principle demonstration of the MCTSS algorithm for the model two-dimensional double-well potential and for the halogen anion S<sub>N</sub>2-substitution in halogenated methane. The MCTSS approach presented here is expected to be particularly useful when employing electronic structure methods that do not provide analytic gradients. 
%F PUB:(DE-HGF)16
%9 Journal Article
%R 10.1063/5.0293846
%U https://bib-pubdb1.desy.de/record/643160