Ultrafast Computational
Screening of Molecules with
Inverted Singlet–Triplet Energy Gaps Using the Pariser–Parr–Pople
Semiempirical Quantum Chemistry Method
posted on 2024-03-15, 02:03authored byKjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik
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.