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My current project, under the direction of William H. Miller at The University of California, Berkeley, involves applying the semiclassical initial value representation [1] to systems with arbitrary holonomic constraints.

The semiclassical initial value representation (SC-IVR) was originally developed by W.H. Miller in the early 1970s. As computers have improved, it has re-emerged as a practical method to include approximate quantum effects in a wide range of dynamical molecular properties. P.-N. Roy has recently explored the idea of adding constraints to the SC-IVR [2], and I've been working on possible improvements to the framework he developed.

Under the direction of Prof. Clifford E. Dykstra of Indiana University-Purdue University Indianapolis, I used the Molecular Mechanics for Clusters [1] scheme to develop an approximate version of the H₂-benzene ab initio potential energy surface. Using previously developed parameters for the H₂-H₂ interaction, [2] I was able to show that our model represented clusters of H₂ around a benzene with good accuracy.