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Materials 2010, 3(5), 3430-3467; doi:10.3390/ma3053430

Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory

1
Theoretical Division and Center for Nonlinear Studies, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
2
Center for Integrated Nanotechnology, Los Alamos National Laboratory, Los Alamos, NM 87545, USA
*
Author to whom correspondence should be addressed.
Received: 10 February 2010 / Revised: 14 March 2010 / Accepted: 18 March 2010 / Published: 24 May 2010
(This article belongs to the Special Issue Conjugated Oligomers)
Download PDF [1151 KB, 26 May 2010; original version 25 May 2010]

Abstract

With technological advances, light-emitting conjugated oligomers and polymers have become competitive candidates in the commercial market of light-emitting diodes for display and other technologies, due to the ultralow cost, light weight, and flexibility. Prediction of excitation energies of these systems plays a crucial role in the understanding of their optical properties and device design. In this review article, we discuss the calculation of excitation energies with time-dependent density functional theory, which is one of the most successful methods in the investigation of the dynamical response of molecular systems to external perturbation, owing to its high computational efficiency.
Keywords: time-dependent density functional theory; excitation energy; optical absorption; light-emitting conjugated oligomers time-dependent density functional theory; excitation energy; optical absorption; light-emitting conjugated oligomers
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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MDPI and ACS Style

Tao, J.; Tretiak, S.; Zhu, J.-X. Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory. Materials 2010, 3, 3430-3467.

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