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Efficient local-orbitals based method for Ultrafast Dynamics

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Title: Efficient local-orbitals based method for Ultrafast Dynamics
Authors: Boleininger, M
Horsfield, AP
Item Type: Journal Article
Abstract: Computer simulations are invaluable for the study of ultrafast phenomena, as they allow us to directly access the electron dynamics. We present an efficient method for simulating the evolution of electrons in molecules under the influence of time-dependent electric fields, based on the Gaussian tight binding model. This model improves upon standard self-charge-consistent tight binding by the inclusion of polarizable orbitals and a self-consistent description of charge multipoles. Using the examples of bithiophene, terthiophene, and tetrathiophene, we show that this model produces electrostatic, electrodynamic, and explicitly time-dependent properties in strong agreement with density-functional theory, but at a small fraction of the cost.
Issue Date: 28-Jul-2017
Date of Acceptance: 6-Jul-2017
URI: http://hdl.handle.net/10044/1/50079
DOI: https://dx.doi.org/10.1063/1.4995611
ISSN: 1089-7690
Publisher: AIP Publishing
Journal / Book Title: Journal of Chemical Physics
Volume: 147
Copyright Statement: © 2017 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in The Journal of Chemical Physics 147, 044111 (2017) and may be found at https://dx.doi.org/10.1063/1.4995611
Sponsor/Funder: European Office Of Aerospace Research & Developmen
Funder's Grant Number: FA8655-12-1-2105
Keywords: 02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status: Published
Article Number: 044111
Appears in Collections:Materials
Physics
Faculty of Natural Sciences
Faculty of Engineering