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.
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.
Want to connect the structure of a material to its propensity for non-radiative decay? Check out our new Perspective in JPC Letters, which describes the steps we’ve taken towards using conical intersections to do just that.
Check out Scott’s newest paper, published today in JCTC! We test five different approaches to ensuring convergence of determinantal CI calculations to roots of desired spin. Several methods work quite well.
Ben is honored and grateful that the Journal of Physical Chemistry and the ACS PHYS division have awarded him the JPC A Lectureship! Ben will deliver his lecture at the Fall ACS National Meeting in Washington D.C. in August. Hope to see you there!
Welcome to first year graduate student Dylan Hardwick, who has just joined our group!
Also a belated welcome to undergraduate student Derek Metcalf, who has been working with us since the beginning of the semester on developing protocols to model the ligand donor ability in late transition metal compounds!
Check out Garrett’s new paper in JCP. It describes diabatized Gaussians on adiabatic surfaces (DGAS), an approach to modeling nonadiabatic dynamics that walks a fine line between the adiabatic and diabatic representations, maintaining the primary advantages of both representations while avoiding their respective pitfalls.
Ben is both honored and grateful that the ACS COMP division is awarding him the Spring 2017 OpenEye Outstanding Junior Faculty Award in Computational Chemistry. This award will support Ben’s travel to the spring 2017 national meeting of the ACS in San Francisco to present a poster titled “Multireference Quantum Chemistry and Conical Intersections at the Nanoscale.” See you there!
Check out Yinan’s most recent paper in JPC C. It describes our study of silanol groups on the surface of silicon nanocrystals. We find that the conical intersections in such systems are high enough in energy not to quench visible light photoluminescence. This is the first time the we have used analysis of conical intersections to show from first principles that a surface is well passivated against non-radiative recombination.