Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional TheoryReport as inadecuate


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


Prediction of Excitation Energies for Conjugated Oligomers and Polymers from Time-Dependent Density Functional Theory - Download this document for free, or read online. Document in PDF available to download.

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.



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. View Full-Text

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





Author: Jianmin Tao 1,* , Sergei Tretiak 1,2 and Jian-Xin Zhu 1

Source: http://mdpi.com/



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