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!
Welcome to David!
David Bianchi, an MSU junior, will be joining our evolutionary molecular design effort. Welcome, David!
Configuration Interaction Singles Natural Orbital (CISNO) CASCI in JCP
What better way to ring in the new year than to read about electronic structure theory! Check out Yinan’s new paper in JCP on a novel multireference electronic structure approach for excited states: the CISNO-CASCI method. CISNO-CASCI is more computationally efficient than traditional state averaged (SA-) CASSCF, and unlike SA-CASSCF it provides size intensive vertical excitation energies, making it well suited for nanoscale systems composed of multiple excitable subsystems. Enjoy!