High-throughput virtual screening for organic electronics: From energy levels to advanced properties and physical insight

High-throughput virtual screening (HTVS) is now routinely used for the discovery and rationalization of molecular materials with interesting excited-state properties for optoelectronics. While robust methods exist for the computation of energy levels for large datasets, it is more challenging to tackle more advanced properties related to the photophysics of the compounds. The challenge is related to both the complexity of the models and the difficulties in validating them against sufficiently large and homogeneous experiments. This work provides an overview of the challenges encountered when virtual screening approaches are used in organic electronics to study properties that are more advanced than just the energy levels of the system. We discuss how more advanced photophysical properties have begun to be incorporated into HTVS protocols, including excitation–vibration coupling and non-radiative rates. We examine how it is often necessary to go beyond the commonly used time-dependent density functional theory (TDDFT). We also provide examples of physical insights that can emerge from HTVS campaigns, highlighting the contribution that these screening approaches can give to fundamental understanding.