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MCTDH on-the-fly : efficient grid-based quantum dynamics without pre-computed potential energy surfaces
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Richings, Gareth and Habershon, Scott (2018) MCTDH on-the-fly : efficient grid-based quantum dynamics without pre-computed potential energy surfaces. Journal of Chemical Physics, 148 (13). 134116. doi:10.1063/1.5024869 ISSN 0021-9606.
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WRAP-MCTDH-on-fly-efficient-grid-Richings-2018.pdf - Accepted Version - Requires a PDF viewer. Download (1040Kb) | Preview |
Official URL: https://doi.org/10.1063/1.5024869
Abstract
We present significant algorithmic improvements to a recently-proposed direct quantum dynamics method, based upon combining well established grid-based quantum dynamics approaches and expansions of the potential energy operator in terms of a weighted sum of Gaussian functions. Specifically, using a sum of low- dimensional Gaussian functions to represent the potential energy surface (PES), combined with a secondary fitting of the PES using singular value decomposition, we show how standard grid-based quantum dynamics methods can be dramatically accelerated without loss of accuracy. This is demonstrated by on-the-fly sim- ulations (using both standard grid-based methods and MCTDH) of both proton transfer on the electronic ground state of salicylaldimine and the non-adiabatic dynamics of pyrazine.
Item Type: | Journal Article | ||||||
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Subjects: | Q Science > QD Chemistry | ||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing |
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Library of Congress Subject Headings (LCSH): | Potential energy surfaces, Quantum theory, Singular value decomposition, Algorithms | ||||||
Journal or Publication Title: | Journal of Chemical Physics | ||||||
Publisher: | American Institute of Physics | ||||||
ISSN: | 0021-9606 | ||||||
Official Date: | 4 April 2018 | ||||||
Dates: |
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Volume: | 148 | ||||||
Number: | 13 | ||||||
Article Number: | 134116 | ||||||
DOI: | 10.1063/1.5024869 | ||||||
Status: | Peer Reviewed | ||||||
Publication Status: | Published | ||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||
Date of first compliant deposit: | 5 February 2018 | ||||||
Date of first compliant Open Access: | 28 March 2018 | ||||||
RIOXX Funder/Project Grant: |
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