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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]
Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
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DbLabel: Engineering Source
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  Data: Moving boundary truncated grid method for collinear triatomic reaction dynamics.
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  Data: <searchLink fieldCode="AR" term="%22Peng%2C+Yu-Heng%22">Peng, Yu-Heng</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Li%2C+Ming-Yu%22">Li, Ming-Yu</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Lu%2C+Chun-Yaung%22">Lu, Chun-Yaung</searchLink><relatesTo>2</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Chou%2C+Chia-Chun%22">Chou, Chia-Chun</searchLink><relatesTo>1</relatesTo> (AUTHOR)<i> ccchou@mx.nthu.edu.tw</i>
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  Data: <searchLink fieldCode="JN" term="%22Chemical+Physics+Letters%22">Chemical Physics Letters</searchLink>. Jan2026, Vol. 883, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Schrödinger+equation%22">Schrödinger equation</searchLink><br /><searchLink fieldCode="DE" term="%22Wave+packets%22">Wave packets</searchLink><br /><searchLink fieldCode="DE" term="%22Numerical+grid+generation+%28Numerical+analysis%29%22">Numerical grid generation (Numerical analysis)</searchLink><br /><searchLink fieldCode="DE" term="%22Numerical+calculations%22">Numerical calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Collision+phenomena+%28Physics%29%22">Collision phenomena (Physics)</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: 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]
– Name: AbstractSuppliedCopyright
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  Data: <i>Copyright of Chemical Physics Letters is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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    Identifiers:
      – Type: doi
        Value: 10.1016/j.cplett.2025.142532
    Languages:
      – Code: eng
        Text: English
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      Pagination:
        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Schrödinger equation
        Type: general
      – SubjectFull: Wave packets
        Type: general
      – SubjectFull: Numerical grid generation (Numerical analysis)
        Type: general
      – SubjectFull: Numerical calculations
        Type: general
      – SubjectFull: Collision phenomena (Physics)
        Type: general
    Titles:
      – TitleFull: Moving boundary truncated grid method for collinear triatomic reaction dynamics.
        Type: main
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          Name:
            NameFull: Peng, Yu-Heng
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            NameFull: Li, Ming-Yu
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            NameFull: Lu, Chun-Yaung
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            NameFull: Chou, Chia-Chun
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          Dates:
            – D: 16
              M: 01
              Text: Jan2026
              Type: published
              Y: 2026
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              Value: 883
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            – TitleFull: Chemical Physics Letters
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