Gaussian polarizable-ion tight binding
File(s)multipole.pdf (759.05 KB) 1.4964391.pdf (1.1 MB)
Accepted version
Published version
Author(s)
Boleininger, M
Guilbert, A
Horsfield, AP
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).
Date Issued
2016-10-11
Date Acceptance
2016-09-22
Citation
Journal of Chemical Physics, 2016, 145 (14)
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/).
License URL
Sponsor
European Office Of Aerospace Research & Developmen
Grant Number
FA8655-12-1-2105
Subjects
Chemical Physics
Physical Sciences
Chemical Sciences
Engineering
Publication Status
Published
Article Number
144103