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000643160 1001_ $$0P:(DE-H253)PIP1084521$$aTikhonov, Denis$$b0$$eCorresponding author$$udesy
000643160 245__ $$aTwo-state reaction path search using a quantum Monte Carlo-inspired approach
000643160 260__ $$aMelville, NY$$bAmerican Institute of Physics$$c2026
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000643160 520__ $$aWe 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$_N$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. 
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000643160 7001_ $$0P:(DE-H253)PIP1012203$$aSantra, Robin$$b1$$udesy
000643160 773__ $$0PERI:(DE-600)1473050-9$$a10.1063/5.0293846$$gVol. 164, no. 1, p. 014114$$n1$$p014114$$tThe journal of chemical physics$$v164$$x0021-9606$$y2026
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