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Basis set generation for quantum dynamics simulations using simple trajectory-based methods
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Saller, Maximilian A. C. and Habershon, Scott (2015) Basis set generation for quantum dynamics simulations using simple trajectory-based methods. Journal of Chemical Theory and Computation, 11 (1). pp. 8-16. doi:10.1021/ct500657f ISSN 1549-9618.
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WRAP-basis-set-generation-quantum-dynamics-simulations-using-simple-trajectory-based-methods-Habershon-2015.pdf - Accepted Version - Requires a PDF viewer. Download (1043Kb) | Preview |
Official URL: http://dx.doi.org/10.1021/ct500657f
Abstract
Methods for solving the time-dependent Schrödinger equation generally employ either a global static basis set, which is fixed at the outset, or a dynamic basis set, which evolves according to classical-like or variational equations of motion; the former approach results in the well-known exponential scaling with system size, while the latter can suffer from challenging numerical problems, such as singular matrices, as well as violation of energy conservation. Here, we suggest a middle road: building a basis set using trajectories to place time-independent basis functions in the regions of phase space relevant to wave function propagation. This simple approach, which potentially circumvents many of the problems traditionally associated with global or dynamic basis sets, is successfully demonstrated for two challenging benchmark problems in quantum dynamics, namely, relaxation dynamics following photoexcitation in pyrazine, and the spin Boson model.
Item Type: | Journal Article | ||||||||
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Subjects: | Q Science > QD Chemistry | ||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | ||||||||
Journal or Publication Title: | Journal of Chemical Theory and Computation | ||||||||
Publisher: | American Chemical Society | ||||||||
ISSN: | 1549-9618 | ||||||||
Official Date: | 2015 | ||||||||
Dates: |
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Volume: | 11 | ||||||||
Number: | 1 | ||||||||
Page Range: | pp. 8-16 | ||||||||
DOI: | 10.1021/ct500657f | ||||||||
Status: | Peer Reviewed | ||||||||
Publication Status: | Published | ||||||||
Reuse Statement (publisher, data, author rights): | This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Chemical Theory and Computation, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see http://dx.doi.org/10.1021/ct500657f | ||||||||
Access rights to Published version: | Restricted or Subscription Access | ||||||||
Date of first compliant deposit: | 24 March 2021 | ||||||||
Date of first compliant Open Access: | 24 March 2021 |
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