Carrier mobility is the essential physical parameter to characterize the optoelectronic functional nanomaterials. In recent years, we are interested in developing computational methodology to predict the intrinsic carrier mobility of functional materials. Charge transport is governed by the carrier scattering mechanisms. We have proposed computational model for five different mechanisms: (i) fully localized charge hopping (small polaron model) [1]; (ii) quantum nuclear tunneling enabled hopping model [2]; (iii) Holstein-Peierls model with certain delocalization [3]; and [iv] fully delocalized bandlike model coupled with both deformation potential theory [4] and density functional perturbation theory [5]. We applied the latter to carbon materials and we find that the carrier mobility in the novel sp-sp2 hybridization planar 6,6,12 graphyne sheet can be even larger than the graphene sheet [6]. Both graphyne and graphene exhibit Dirac cone structure near Fermi surface.