Ultrafast Computational Screening of Molecules with Inverted Singlet-Triplet Energy Gaps Using the Pariser-Parr-Pople Semiempirical Quantum Chemistry Method

Kjell Jorner*, Robert Pollice*, Cyrille Lavigne, Alán Aspuru-Guzik*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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Molecules with an inverted energy gap between their first singlet and triplet excited states have promising applications in the next generation of organic light-emitting diode (OLED) materials. Unfortunately, such molecules are rare, and only a handful of examples are currently known. High-throughput virtual screening could assist in finding novel classes of these molecules, but current efforts are hampered by the high computational cost of the required quantum chemical methods. We present a method based on the semiempirical Pariser-Parr-Pople theory augmented by perturbation theory and show that it reproduces inverted gaps at a fraction of the cost of currently employed excited-state calculations. Our study paves the way for ultrahigh-throughput virtual screening and inverse design to accelerate the discovery and development of this new generation of OLED materials.

Original languageEnglish
Pages (from-to)2445-2456
Number of pages12
JournalJournal of Physical Chemistry A
Issue number12
Publication statusPublished - 28-Mar-2024

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