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Moving boundary truncated grid method for collinear triatomic reaction dynamics.

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Title: Moving boundary truncated grid method for collinear triatomic reaction dynamics.
Authors: Peng, Yu-Heng1 (AUTHOR), Li, Ming-Yu1 (AUTHOR), Lu, Chun-Yaung2 (AUTHOR), Chou, Chia-Chun1 (AUTHOR) ccchou@mx.nthu.edu.tw
Source: Chemical Physics Letters. Jan2026, Vol. 883, pN.PAG-N.PAG. 1p.
Subjects: Schrödinger equation, Wave packets, Numerical grid generation (Numerical analysis), Numerical calculations, Collision phenomena (Physics)
Abstract: We present a moving-boundary truncated-grid approach for integrating the time-dependent Schrödinger equation in collinear triatomic reactive scattering (H + H 2 , F + H 2). The grid is pruned by density and gradient criteria, boundary values are extrapolated in the logarithmic amplitude, and propagation proceeds on a compact, time-varying set. Relative to full-grid baselines, this method delivers smooth, small relative- L 2 errors, preserves transmission probabilities and significant interference features, and uses far fewer grid points, achieving up to 1.56-fold shorter wall time. The comparisons with the FG benchmarks in the state-specific energy-resolved probabilities further accentuate the excellent performance of our TG method for practical applications. Computational results demonstrate that this method provides accurate and economical wave packet propagation for reactive scattering. [Display omitted] • MBTG integrates the TDSE for H+H 2 and F+H 2 with adaptive truncated grids. • Density-gradient tests define the truncated-grid boundary automatically. • Log-amplitude extrapolation yields stable exterior values for propagation. • Transmission and interference preserved with small relative errors. • Active grid size is greatly reduced while matching full-grid fidelity. [ABSTRACT FROM AUTHOR]
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Database: Engineering Source
Description
Abstract:We present a moving-boundary truncated-grid approach for integrating the time-dependent Schrödinger equation in collinear triatomic reactive scattering (H + H 2 , F + H 2). The grid is pruned by density and gradient criteria, boundary values are extrapolated in the logarithmic amplitude, and propagation proceeds on a compact, time-varying set. Relative to full-grid baselines, this method delivers smooth, small relative- L 2 errors, preserves transmission probabilities and significant interference features, and uses far fewer grid points, achieving up to 1.56-fold shorter wall time. The comparisons with the FG benchmarks in the state-specific energy-resolved probabilities further accentuate the excellent performance of our TG method for practical applications. Computational results demonstrate that this method provides accurate and economical wave packet propagation for reactive scattering. [Display omitted] • MBTG integrates the TDSE for H+H 2 and F+H 2 with adaptive truncated grids. • Density-gradient tests define the truncated-grid boundary automatically. • Log-amplitude extrapolation yields stable exterior values for propagation. • Transmission and interference preserved with small relative errors. • Active grid size is greatly reduced while matching full-grid fidelity. [ABSTRACT FROM AUTHOR]
ISSN:00092614
DOI:10.1016/j.cplett.2025.142532