Habershon, Scott and Richings, Gareth (2017) Data for Direct grid-based quantum dynamics on propagated diabatic potential energy surfaces. [Dataset]

	Plain Text (README file) README - Unspecified Version Available under License Creative Commons Attribution 4.0. Download (238b)
	Plain Text (Fig 2a data) fig-2a.dat - Unspecified Version Available under License Creative Commons Attribution 4.0. Download (196Kb)
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Abstract

We present a method for performing non-adiabatic, grid-based nuclear quantum dynamics calculations using diabatic potential energy surfaces (PESs) generated “on-the-fly”. Gaussian process regression is used to interpolate PESs by using electronic structure energies, calculated at points in configuration space determined by the nuclear dynamics, and diabatising the results using the propagation diabatisation method reported recently (Richings and Worth, 2015). Our new method is successfully demonstrated using a grid-based approach to model the non-adiabatic dynamics of the butatriene cation. Overall, our scheme offers a route towards accurate quantum dynamics on diabatic PESs learnt on-the-fly.

Item Type:	Dataset
Subjects:	Q Science > QC Physics Q Science > QD Chemistry
Divisions:	Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Centre for Scientific Computing
Type of Data:	Plain text data for figures 2 and 3
Library of Congress Subject Headings (LCSH):	Quantum theory, Spectrum analysis, Femtochemistry
Publisher:	University of Warwick, Department of Chemistry
Official Date:	3 March 2017
Dates:	Date Event 3 March 2017 Published 20 December 2016 Accepted
Status:	Not Peer Reviewed
Media of Output (format):	.txt
Description:	This directory contains data from figures 2 and 3
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID RPG-2016-055 Leverhulme Trust http://dx.doi.org/10.13039/501100000275
Related URLs:	Related item in WRAP
Contributors:	Contribution Name Contributor ID Depositor Habershon, Scott 51731

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