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A new diabatization scheme for direct quantum dynamics : procrustes diabatization
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Richings, Gareth and Habershon, Scott (2020) A new diabatization scheme for direct quantum dynamics : procrustes diabatization. Journal of Chemical Physics, 152 (15). 154108. doi:10.1063/5.0003254 ISSN 0021-9606.
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Official URL: https://doi.org/10.1063/5.0003254
Abstract
We present a new scheme for diabatizing electronic potential energy surfaces, for use within the recently implemented direct-dynamics grid-based (DD-GB) class of computational nuclear quantum dynamics methods (DD-SM and DD-MCTDH), called Procrustes diabatization. Calculations on the well-studied molecular systems LiF and the butatriene cation, using both Procrustes diabatization and the previously implemented propagation and projection diabatization schemes, have allowed detailed comparisons to be made which indicate that the new method combines the best features of the older approaches; it generates smooth surfaces which cross at the correct molecular geometries, reproduces interstate couplings accurately and hence allows the correct modelling of non-adiabatic dynamics.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Library of Congress Subject Headings (LCSH): | Quantum theory, Potential energy surfaces, Nuclear energy | ||||||||
Journal or Publication Title: | Journal of Chemical Physics | ||||||||
Publisher: | American Institute of Physics | ||||||||
ISSN: | 0021-9606 | ||||||||
Official Date: | 21 April 2020 | ||||||||
Dates: |
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Volume: | 152 | ||||||||
Number: | 15 | ||||||||
Article Number: | 154108 | ||||||||
DOI: | 10.1063/5.0003254 | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Reuse Statement (publisher, data, author rights): | This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Richings, Gareth and Habershon, Scott (2020) A new diabatization scheme for direct quantum dynamics: Procrustes diabatization. Journal of Chemical Physics, 152 (15). 154108 and may be found at https://doi.org/10.1063/5.0003254 | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 22 April 2020 | ||||||||
Date of first compliant Open Access: | 22 April 2020 | ||||||||
Funder: | Engineering and Physical Sciences Research Council | ||||||||
RIOXX Funder/Project Grant: |
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