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.

Welcome Arshad!

Arshad Mehmood is joining our group as a postdoctoral researchers. Arshard just completed his Ph.D. with Ben Janesko at Texas Christian, where he developed wave function analysis tools. Welcome, Arshad!

Dynamics on Many Electronic States

Check out Mike’s new paper in JCP describing a new method for modeling dynamics in dense manifolds of electronic states. It is based on Ehrenfest molecular dynamics, but incorporates a decoherence correction that does not require knowledge of the full electronic eigenspectrum. This enables it to function efficiently even when the dynamics of interest span a very large number of electronic states.

Welcome Caitlin!

We are very excited to welcome our first SBU grad student: Caitlin Hetherington! Caitlin joins us from Heriot-Watt University, where she earned her master’s degree in Chemistry with German. Welcome aboard, Caitlin!

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