New Paper on Floquet TDCI

Check out Andy’s new paper in JCTC! It describes a novel method for modeling electron dynamics in an electric field: Floquet time-dependent configuration interaction. We also demonstrate that it works well for modeling dynamics in ultrafast pulses, despite the fact that Floquet theory is only rigorously valid for a continuous-wave field.

New Paper on Hot Carrier Cooling

Check out Caitlin’s new paper in J. Phys. Chem. Lett.! In collaboration with the experimental groups of Warren Beck (Michigan St.) and Greg Van Patten (Middle Tennessee St.), we shed light on the complex ligand motions that lead to hot carrier cooling in CdSe quantum dots. This is our first foray into hot carrier cooling, and work continues to determines how the structure of the surface ligands determine the cooling rate. Nice work, Caitlin!

JCP Perspective on CASCI

Check out the group’s new JCP Perspective article on complete active space configuration interaction (CASCI) methods. In it, we argue that CASCI offers many advantages over the more widely used CASSCF approach, and we present several insights into orbital selection. In addition, we argue that CASCI is not just suitable for studying nanomaterials, but that it is more suitable for describing electronic excitations in nanomaterials than in smaller molecular systems.

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