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!
Conical Intersections in Nanoparticles!
Check out Yinan and Scott’s new paper in Nano Letters presenting conical intersections in three defective nanoparticles (1.3 nm in diameter) computed at a fully ab initio, multireference level of theory. This work was made possible by our GPU implementation of CASCI, which will be described in a forthcoming paper.