Take a look at Garrett’s new paper on norm-preserving interpolation (NPI), our new scheme for computing time-derivative couplings. NPI is designed to allow accurate integration of the time-dependent Schrodinger equation in spawning and surface hopping simulations even when the nonadiabatic coupling spikes on a timescale shorter than the simulation time step. It is easy to implement and does not require analytic calculations of the non-adiabatic coupling matrix elements.
Levine Group Presenting at MWTCC
Later in June the Levine group will be in Evanston, IL for the Midwest Theoretical Chemistry Conference. If you are there, make sure to see Garrett’s talk and to check out Yinan and Scott’s posters.
Welcome Mike!
Mike Esch, who is an undergraduate at Grand Valley State, is joining our group for the summer. He’ll be applying computational tools to design cyanine dyes with optimal properties for luminescent solar concentrators. Welcome Mike!
Transparent Luminescent Solar Concentrators
Check out our work with the group of Richard Lunt of the MSU Chemical Engineering Department in our new paper in Advanced Optical Materials. With the goal of using windows for solar energy conversion, Richard’s group has developed devices which are nearly perfectly transparent to visible light, but use IR absorbing/emitting chromophores to concentrate light on photovoltaic cells around the edge of the device. Our calculations point towards ways to optimize the chromophores for larger devices by minimizing reabsorption losses.
Oskar and Monica Graduate!
Congratulations to Levine group undergraduates Monica O’Brien and Oskar Ubysz who are graduating with their bachelor’s degrees this weekend! Monica has applied quantum chemical methods to develop an understanding of singlet fission in a conjugated oligomer, while Oskar has developed a molecular dynamics code to compute the entropic barrier to reach a conical intersection seam. Both have done excellent work here, and we will be looking forward to seeing the great things they accomplish in their future careers!
Scott awarded Dye Fellowship!
Congratulations to Scott Fales for being awarded the Dye Fellowship by the MSU Department of Chemistry! The Dye Fellowship (named in honor of MSU Professor Emeritus Jim Dye) is awarded to one physical chemistry graduate student each year to support their summer research.
Photodynamics of Si=O defects reported in JPC C
Check out Yinan’s new paper in JPC C on the photodynamics of silicon-oxygen double (Si=O) bonds. Though Si=O defects have previously been hypothesized to be the source of the photoluminescence of oxidized silicon nanocrystals, we show that excited Si=O bonds can undergo efficient non-radiative decay via conical intersection on timescales shorter than the experimental lifetime.
Congratulations to Garrett on his first paper!
Check out Garrett’s paper in J. Phys. Chem. C, which describes the theoretical prediction of an unusual mechanism for polaron formation in graphitic carbon nitrides, a class of metal-free photocatalysts. This work was done in collaboration with Andrew Baczewski at Sandia National Lab. Congrats to Garrett and former summer student Dan Little (currently of the Hamann group) on their first scientific paper!
Work with Odom Group in Chem. Commun.
Check out our recent work with the research group of Aaron Odom, helping to understand the unusual structure and reactivity of a their recently discovered 4-coordinate ruthenium imido complex.
[Updated] Collaborative Work with Piecuch Group in JCP
We’ve been working with the group of Prof. Piotr Piecuch to apply two tiers of parallelism to optimize molecular geometries at the CCSD(T) level of theory. Check out our application of this procedure to gold clusters, recently published as a communication in J. Chem. Phys.
Also, don’t miss Yinan’s recent article in JCP on spatial symmetry breaking in MCSCF wavefunctions and his JCP communication on non-radiative decay via conical intersections at semiconductor defects.
[Update: Our joint article with the Piecuch group made JCP’s list of the 20 most downloaded articles in September!]
Levine Research Group at Stony Brook University 
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