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Lookup NU author(s): Dr Julien EngORCiD, Dr Beth Laidlaw, Professor Thomas Penfold
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Molecules and materials that absorb and/or emit light form a central part of our daily lives. Consequently, a description of their excited‐state properties plays a crucial role in designing new molecules and materials with enhanced properties. Due to its favorable balance between high computational efficiency and accuracy, time‐dependent density functional theory (TDDFT) is often a method of choice for characterizing these properties. However, within standard approximations to the exchange‐correlation functional, it remains challenging to achieve a balanced description of all excited states, especially for those exhibiting charge‐transfer (CT) characteristics. In this work, we have applied two approaches, namely, the optimal tuning and triplet tuning methods, for a nonempirical definition of range‐separated functionals to improve the description of excited states within TDDFT. This is applied to study the CT properties of two thermally activated delayed fluorescence emitters, namely, PTZ‐DBTO2 and TAT‐3DBTO2. We demonstrate the connection between the two methods, the performance of each in the presence on multiple excited states of different characters and the geometry dependence of each method especially relevant in the context of developing size‐consistent potential energy surfaces.
Author(s): Eng J, Laidlaw BA, Penfold TJ
Publication type: Article
Publication status: Published
Journal: Journal of Computational Chemistry
Year: 2019
Volume: 40
Issue: 25
Pages: 2191-2199
Print publication date: 30/09/2019
Online publication date: 28/05/2019
Acceptance date: 07/05/2019
ISSN (print): 0192-8651
ISSN (electronic): 1096-987X
Publisher: John Wiley & Sons, Inc.
URL: https://doi.org/10.1002/jcc.25868
DOI: 10.1002/jcc.25868
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