“…However, so far, no full microscopic model exists yet to describe optical and transport phenomena as four challenges exist: (1) modeling requires accurate microscopic descriptions of alloy heterostructures, with some open questions on alloy randomness, interface abruptness and composition variation along the growth direction; (2) the high extended and point defect densities existing in nitride materials can add another level of complexity for the description of the physical system. For instance, the large difference between optoelectronic performance of molecular beam epitaxy (MBE)-grown materials compared with metal-organic chemical vapor deposition (MOCVD)-grown ones is still mysterious, although part of the explanation could be due to the presence of Ca impurities in MBE material acting as a killer impurity [2]; another such major effect is the curing of some nonradiative (NR) recombination centers by the growth of superlattices or underlayers before growing the active LED layers [3], recently attributed to the trapping by these structures of surface defects in GaN [4]; in MOCVD materials grown under optimal conditions, NR defects appear in selected layers such as AlGaN electron-blocking layers (EBLs) or in higher In content layers for green LEDs [5][6][7][8]; (3) for the electronic quantum description, a number of phenomena need to be further explored such as electronhole carrier localization and tunneling, Coulomb interactions, … Simulations of basic optical properties requires the computation of numerous energy levels, energy relaxation toward emitting levels, computation of the carrier population, … Simulations of LEDs require the additional computation of transport coefficients taking disorder and localization into account, both for perpendicular transport (I-V characteristics of LEDs, unipolar barrier transport) and in-plane transport. All these tasks require huge computational resources; (iv) finally, for comparisons with simulations, experiments need to determine accurate parameters, avoiding systematic errors.…”