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

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 s...

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Main Authors:	Jianmin Tao, Sergei Tretiak, Jian-Xin Zhu
Format:	Article
Language:	English
Published:	MDPI AG 2010-05-01
Series:	Materials
Subjects:	time-dependent density functional theory excitation energy optical absorption light-emitting conjugated oligomers
Online Access:	http://www.mdpi.com/1996-1944/3/5/3430/

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record_format	Article
spelling	doaj-f28e655f398744ebb12591f433133f522020-11-24T22:17:57ZengMDPI AGMaterials1996-19442010-05-01353430346710.3390/ma3053430Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional TheoryJianmin TaoSergei TretiakJian-Xin ZhuWith 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. http://www.mdpi.com/1996-1944/3/5/3430/time-dependent density functional theoryexcitation energyoptical absorptionlight-emitting conjugated oligomers
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Jianmin Tao Sergei Tretiak Jian-Xin Zhu
spellingShingle	Jianmin Tao Sergei Tretiak Jian-Xin Zhu Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory Materials time-dependent density functional theory excitation energy optical absorption light-emitting conjugated oligomers
author_facet	Jianmin Tao Sergei Tretiak Jian-Xin Zhu
author_sort	Jianmin Tao
title	Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory
title_short	Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory
title_full	Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory
title_fullStr	Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory
title_full_unstemmed	Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory
title_sort	prediction of excitation energies for conjugated oligomers and polymers from time-dependent density functional theory
publisher	MDPI AG
series	Materials
issn	1996-1944
publishDate	2010-05-01
description	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.
topic	time-dependent density functional theory excitation energy optical absorption light-emitting conjugated oligomers
url	http://www.mdpi.com/1996-1944/3/5/3430/
work_keys_str_mv	AT jianmintao predictionofexcitationenergiesforconjugatedoligomersandpolymersfromtimedependentdensityfunctionaltheory AT sergeitretiak predictionofexcitationenergiesforconjugatedoligomersandpolymersfromtimedependentdensityfunctionaltheory AT jianxinzhu predictionofexcitationenergiesforconjugatedoligomersandpolymersfromtimedependentdensityfunctionaltheory
_version_	1725783700468137984

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

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