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Data for MCTDH on-the-fly: efficient grid-based quantum dynamics without pre-computed potential energy surfaces
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Habershon, Scott and Richtings, Gareth (2018) Data for MCTDH on-the-fly: efficient grid-based quantum dynamics without pre-computed potential energy surfaces. [Dataset] (Unpublished)
Archive (ZIP) ( Individual datasets from Figures 1-5 are given in plain text)
Data.zip Available under License Creative Commons Attribution 4.0. Download (22Kb) |
Official URL: https://wrap.warwick.ac.uk/98400/
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: | Dataset | ||||||
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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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Type of Data: | Plain text data files | ||||||
Library of Congress Subject Headings (LCSH): | Potential energy surfaces, Quantum theory, Singular value decomposition, Algorithms | ||||||
Publisher: | University of Warwick, Department of Chemistry | ||||||
Official Date: | 5 February 2018 | ||||||
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Status: | Not Peer Reviewed | ||||||
Publication Status: | Unpublished | ||||||
Media of Output (format): | .txt .dat | ||||||
Description: | Individual datasets from Figures 1-5 are given in plain text |
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