Journal Article

PUBDB-2026-00058

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Two-state reaction path search using a quantum Monte Carlo-inspired approach

Tikhonov, D. (Corresponding author)CFEL*DESY* ; Santra, R.CFEL*XFEL.EU*DESY*

2026
American Institute of Physics Melville, NY

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Please use a persistent id in citations: doi:10.1063/5.0293846  doi:10.3204/PUBDB-2026-00058

Abstract: 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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Contributing Institute(s):

1. FS-CFEL-3 (CFEL-DESYT)
2. CFEL-Theory (FS-CFEL-3)

Research Program(s):

1. 631 - Matter – Dynamics, Mechanisms and Control (POF4-631) (POF4-631)
2. DFG project G:(GEPRIS)390715994 - EXC 2056: CUI: Tiefe Einblicke in Materie (390715994) (390715994)

Experiment(s):

1. No specific instrument

Appears in the scientific report 2026

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Database coverage:
; ; ; Clarivate Analytics Master Journal List ; Current Contents - Physical, Chemical and Earth Sciences ; Ebsco Academic Search ; Essential Science Indicators ; IF < 5 ; JCR ; National-Konsortium ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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