Congratulations to Levine group postdoc Arshad Mehmood for earning the College of Science and Engineering (CSE) Outstanding Dissertation Award at Texas Christian University, where he earned his Ph.D. in the group of Ben Janesko. Great work, Arshad!
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.
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!
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.