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Data for A new diabatization scheme for direct quantum dynamics : procrustes diabatization
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Richings, Gareth and Habershon, Scott (2020) Data for A new diabatization scheme for direct quantum dynamics : procrustes diabatization. [Dataset]
Archive (ZIP) (Zip archive)
Data.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (1637Kb) |
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Plain Text (Readme file)
README - Published Version Available under License Creative Commons Attribution 4.0. Download (628b) |
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: | Dataset | ||||||
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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 | ||||||
Type of Data: | Experimental data | ||||||
Library of Congress Subject Headings (LCSH): | Quantum theory, Potential energy surfaces, Nuclear energy | ||||||
Publisher: | University of Warwick, Department of Chemistry | ||||||
Official Date: | 20 April 2020 | ||||||
Dates: |
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Status: | Not Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Media of Output (format): | .gnu .dat .pdf .eps | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Copyright Holders: | University of Warwick | ||||||
Description: | Data record consists of a zip archive, organised into sub-folders containing the raw data and GNUplot files, and an accompanying readme file. |
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Date of first compliant deposit: | 29 April 2020 | ||||||
Date of first compliant Open Access: | 29 April 2020 | ||||||
RIOXX Funder/Project Grant: |
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