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!

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.

Check out Garrett’s new paper on incorporating norm-preserving interpolation into spawning dynamics.  Garrett shows that our wave function interpolation scheme allows the accurate calculation of population transfer probabilities even when the coupling between states varies on time scales much shorter than the integration time step.

Check out Yinan’s newest paper in J. Chem. Phys, which describes our evolutionary approach to the design of fluorophores for light emitting diodes.  We identify several classes of molecules which are predicted to have a high propensity for thermally activated delayed fluorescence, and also demonstrate our genetic algorithm approach to provide an efficient sampling of chemical space.

Yinan’s newest paper on conical intersections which arise upon oxidation of the silicon surface is in J. Phys. Chem. C.!  We show that several different silicon epoxide defects exhibit low-lying intersections, and suggest routes to experimental confirmation of these predictions.  Check it out!