Organic electronic materials are of considerable academic and industrial interest for optoelectronic applications, such as light-emitting diodes, transistors, and solar cells. Organic materials offer the advantages of low-cost manufacturing, light-weight and flexible materials, transparency, and most importantly, a vast chemical compound space for materials design. Current devices, however, are typically less efficient and degrade faster than their inorganic counterparts. Multiple physical and chemical processes take place during device operation and degradation over multiple length and time scales. Theory and computational simulations offer critical insight into both understanding these process and designing new materials. Important properties include electronic excitations, charge-carrier transport and trapping, and (photo)chemical reactions. Structural disorder, multiple hidden interfaces, and the dependence of quantum-mechanical processes on the local environment add complexity to the study of the intrinsic electronic and optical phenomena in organic devices.

Recent advances in the development of theoretical methodology and efficient simulations of organic-based materials have pushed forward fundamental understanding, for instance: (i) developments in dispersion-inclusive DFT have advanced the description of the structure and energetics of weakly-bound systems, such as solid-state packing of pi-conjugated molecules; (ii) developments in many-body perturbation theory have advanced the accurate description of excited states; (iii) atomic and coarse-grained molecular dynamics have shed light on disorder and transport across length and time scales; and (iv) charge transport simulations have revealed mechanisms of trapping and interfaces relevant to nanoscale device operation. Though these accomplishments are substantial, much work remains, and bridging the necessary length and time scales will entail bringing together research from diverse scientific sub-communities. We propose to bring together leading researchers working at the forefront of the aforementioned areas to discuss the current state-of-the-art and chart paths forward. The workshop will include, in addition to talks, discussions in small groups, comprising researchers from different subfields. These will be tasked with formulating solutions for integrating different types of simulations and streamlining the flow of information. We hope that this will catalyze the formation of innovative collaborations.