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!

Congratulations Almost-Dr. Esch!

Congratulations to Mike Esch, who successfully defended this Ph.D. dissertation this week! Mike has done excellent work on a number of topics, including lead halide perovskites, cyanine dyes, conical intersection “locality,” and nonadiabatic molecular dynamics methods for dense manifolds of electronic states. Lucky for us, Mike will be staying on as a postdoc in our group!

PySpawn

Check out our most recent paper in JCTC, describing out new implementation of multiple spawning dynamics: PySpawn. PySpawn is an implementation of ab initio multiple spawning (AIMS) in Python 2.7. It is designed to take advantage of modern computational resources and to be easily linked to electronic structure packages carry out ab initio multiple spawning (AIMS) calculations. It is free and open source, and can be downloaded here.

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