Saller, Maximilian A. C. and Habershon, Scott (2017) Data for Quantum dynamics with short-time trajectories and minimal adaptive basis sets. [Dataset]

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Abstract

Methods for solving the time-dependent Schrödinger equation via basis set expansion of the wave function can generally be categorized as having either static (time-independent) or dynamic (time-dependent) basis functions. We have recently introduced an alternative simulation approach which represents a middle road between these two extremes, employing dynamic (classical-like) trajectories to create a static basis set of Gaussian wavepackets in regions of phase-space relevant to future propagation of the wave function [J. Chem. Theory Comput., 11, 8 (2015)]. Here, we propose and test a modification of our methodology which aims to reduce the size of basis sets generated in our original scheme. In particular, we employ short-time classical trajectories to continuously generate new basis functions for short-time quantum propagation of the wave function; to avoid the continued growth of the basis set describing the time-dependent wave function, we employ Matching Pursuit to periodically minimize the number of basis functions required to accurately describe the wave function. Overall, this approach generates a basis set which is adapted to evolution of the wave function while also being as small as possible. In applications to challenging benchmark problems, namely a 4-dimensional model of photoexcited pyrazine and three different double-well tunnelling problems, we find that our new scheme enables accurate wave function propagation with basis sets which are around an order-of-magnitude smaller than our original trajectory-guided basis set methodology, highlighting the benefits of adaptive strategies for wave function propagation.

Item Type:	Dataset
Subjects:	Q Science > QC Physics
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
Library of Congress Subject Headings (LCSH):	Quantum theory, Schrödinger equation, Gaussian processes
Publisher:	University of Warwick, Department of Chemistry
Official Date:	10 January 2017
Dates:	Date Event 10 January 2017 Accepted
Status:	Not Peer Reviewed
Media of Output (format):	.txt .dat
Access rights to Published version:	Open Access (Creative Commons)
Description:	The data used to produce all figures shown in the publication can be found, sorted by figure enumeration. Data series are labelled in accordance with the syntax used in the publication. Figure 2, Figure 3, Figure 4, Figure 5, Figure 6, Figure 7, Figure 8.
RIOXX Funder/Project Grant:	Project/Grant ID RIOXX Funder Name Funder ID UNSPECIFIED [EPSRC] Engineering and Physical Sciences Research Council http://dx.doi.org/10.13039/501100000266
Related URLs:	Related item in WRAP Other

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