Check out Fangchun and Wei-Tao’s new paper in J. Mater. Chem. C! In collaboration with experimentalists in the Borhan and Lunt groups at MSU, they developed a microscopic understanding of how cyanine dyes can be designed to have large Stokes shifts, desirable for applications is solar energy conversion, biomedical imaging, and other areas. This work is a JMCC HOT paper!
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.
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 to Levine group graduate, Yinan Shu, on receiving the 2020 Robin Hochstrasser Young Investigator Award from the journal Chemical Physics! Named for eminent spectroscopist and long-time Chemical Physics editor, Robin Hochstrasser, this award is given to one chemical physicist each year, who must be under 40 years of age and without a permanent academic appointment. Nice work, Yinan, keep racking up those awards!
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!
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.
Perhaps this announcement is a little late, but our group will be moving to Stony Brook University in August! We’ll be associated with the Department of Chemistry and Institute for Advanced Computational Sciences there. Our friends and colleagues at MSU will be dearly missed, but we are very excited about the new opportunities that SBU presents.
Many thanks to the National Science Foundation Chemical Theory, Modelling, and Computation (CTMC) program for funding our project to develop theoretical methods for modeling the dynamics of molecules in strong laser fields!
Check out Mike’s new paper in JCP. It demonstrates the need for special care when decoherence corrections are applied to systems with more than two electronic states. This is an essential step toward our goal of performing accurate nonadiabatic molecular dynamics simulations in dense manifolds of electronic states.