Efficient local-orbitals based method for Ultrafast Dynamics
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Accepted version
Author(s)
boleininger, M
Horsfield, AP
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.
Date Issued
2017-07-28
Date Acceptance
2017-07-06
Citation
Journal of Chemical Physics, 2017, 147
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
European Office Of Aerospace Research & Developmen
Grant Number
FA8655-12-1-2105
Subjects
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Chemical Physics
Publication Status
Published
Article Number
044111