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| 001 | 643160 | ||
| 005 | 20260107212058.0 | ||
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| 100 | 1 | _ | |a Tikhonov, Denis |0 P:(DE-H253)PIP1084521 |b 0 |e Corresponding author |u desy |
| 245 | _ | _ | |a Two-state reaction path search using a quantum Monte Carlo-inspired approach |
| 260 | _ | _ | |a Melville, NY |c 2026 |b American Institute of Physics |
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| 520 | _ | _ | |a 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$_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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| 700 | 1 | _ | |a Santra, Robin |0 P:(DE-H253)PIP1012203 |b 1 |u desy |
| 773 | _ | _ | |a 10.1063/5.0293846 |g Vol. 164, no. 1, p. 014114 |0 PERI:(DE-600)1473050-9 |n 1 |p 014114 |t The journal of chemical physics |v 164 |y 2026 |x 0021-9606 |
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