Check out Garrett’s new paper in JCP. It describes diabatized Gaussians on adiabatic surfaces (DGAS), an approach to modeling nonadiabatic dynamics that walks a fine line between the adiabatic and diabatic representations, maintaining the primary advantages of both representations while avoiding their respective pitfalls.

Check out our most recent paper in JCP.  It explores the conditions required for continuity of a molecular wave function expanded as a sum over vibronic states in the adiabatic representation.  These conditions have very important implications for the simulation of nonadiabatic molecular dynamics.

A special issue of the International Journal of Quantum Chemistry on the Excited States of Complex Systems, co-edited by Ben and Prof. Sergey Varganov of University of Nevada at Reno, has been published.  Check it out!

Richard Lunt’s group in the MSU Dept. of Chemical Engineering has developed a new class of LEDs based on hexanuclear metal halide clusters.  These clusters exhibit a broad emission spectrum which we attribute to an unusually strong Jahn-Teller distortion in the excited state which arises from the existence of both global (whole cluster) and local (immediate neighborhood of each metal atom) symmetry in the clusters.  Check it out.

Update:  This work is on the frontispiece of Advanced Materials!

Check out our new paper in JPC C, which describes our collaborative effort with the groups of Rebecca Anthony and Uwe Kortshagen to diagnose the structural features limiting the photoluminescence yields of silicon nanocrystals.

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.