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Gaussian polarizable-ion tight binding

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Title: Gaussian polarizable-ion tight binding
Authors: Boleininger, M
Guilbert, A
Horsfield, AP
Item Type: Journal Article
Abstract: To interpret ultrafast dynamics experiments on large molecules, computer simulation is required due to the complex response to the laser field. We present a method capable of efficiently computing the static electronic response of large systems to external electric fields. This is achieved by extending the density-functional tight binding method to include larger basis sets and by multipole expansion of the charge density into electrostatically interacting Gaussian distributions. Polarizabilities for a range of hydrocarbon molecules are computed for a multipole expansion up to quadrupole order, giving excellent agreement with experimental values, with average errors similar to those from density functional theory, but at a small fraction of the cost. We apply the model in conjunction with the polarizable-point-dipoles model to estimate the internal fields in amorphous poly(3-hexylthiophene-2,5-diyl).
Issue Date: 11-Oct-2016
Date of Acceptance: 22-Sep-2016
URI: http://hdl.handle.net/10044/1/40672
DOI: http://dx.doi.org/10.1063/1.4964391
ISSN: 1089-7690
Publisher: AIP Publishing
Journal / Book Title: Journal of Chemical Physics
Volume: 145
Issue: 14
Copyright Statement: © 2016 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
Sponsor/Funder: European Office Of Aerospace Research & Developmen
Funder's Grant Number: FA8655-12-1-2105
Keywords: Chemical Physics
Physical Sciences
Chemical Sciences
Publication Status: Published
Article Number: 144103
Appears in Collections:Materials
Faculty of Natural Sciences
Faculty of Engineering