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On the geometry dependence of tuned range-separated hybrid functionals

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.

Publication metadata

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.


DOI: 10.1002/jcc.25868


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