Fast Full CI on Graphical Processing Units (GPUs)

Check out the new paper in JCTC reporting Scott’s implementation of full/complete active space CI for GPUs.  Scott’s code can compute the ground state energy of a 72-silicon-atom nanoparticle (~1.5 nm diameter, >1,000 electrons) with a 16-electron/16-orbital active space and the 6-31G** basis in under an hour!