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Analyzing grid-based direct quantum molecular dynamics using non-linear dimensionality reduction
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Richings, Gareth W. and Habershon, Scott (2021) Analyzing grid-based direct quantum molecular dynamics using non-linear dimensionality reduction. Molecules, 26 (24). e7418. doi:10.3390/molecules26247418 ISSN 1420-3049.
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Official URL: https://doi.org/10.3390/molecules26247418
Abstract
Grid-based schemes for simulating quantum dynamics, such as the multi-configuration time-dependent Hartree (MCTDH) method, provide highly accurate predictions of the coupled nuclear and electronic dynamics in molecular systems. Such approaches provide a multi-dimensional, time-dependent view of the system wavefunction represented on a coordinate grid; in the case of non-adiabatic simulations, additional information about the state populations adds a further layer of complexity. As such, wavepacket motion on potential energy surfaces which couple many nuclear and electronic degrees-of-freedom can be extremely challenging to analyse in order to extract physical insight beyond the usual expectation-value picture. Here, we show that non-linear dimensionality reduction (NLDR) methods, notably diffusion maps, can be adapted to extract information from grid-based wavefunction dynamics simulations, providing insight into key nuclear motions which explain the observed dynamics. This approach is demonstrated for 2-D and 9-D models of proton transfer in salicylaldimine, as well as 8-D and full 12-D simulations of cis-trans isomerization in ethene; these simulations demonstrate how NLDR can provide alternative views of wavefunction dynamics, and also highlight future developments.
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 Faculty of Science, Engineering and Medicine > Science > Chemistry > Computational and Theoretical Chemistry Centre |
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SWORD Depositor: | Library Publications Router | ||||||
Library of Congress Subject Headings (LCSH): | Quantum theory , Computational chemistry, Diffusion, Wave functions | ||||||
Journal or Publication Title: | Molecules | ||||||
Publisher: | M D P I AG | ||||||
ISSN: | 1420-3049 | ||||||
Official Date: | 7 December 2021 | ||||||
Dates: |
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Volume: | 26 | ||||||
Number: | 24 | ||||||
Article Number: | e7418 | ||||||
DOI: | 10.3390/molecules26247418 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Open Access (Creative Commons) | ||||||
Date of first compliant deposit: | 21 January 2022 | ||||||
Date of first compliant Open Access: | 25 January 2022 | ||||||
RIOXX Funder/Project Grant: |
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