Currently I'm working on a variety of different projects. Here is a brief summary of the most significant ones up-to-date:
-HPC Algorithms for reaction dynamics on covalent surfaces (2024 - present). Our research group secured a HPC Research grant from National Supercomputing Centre, Singapore (NSCC) to develop and benchmark scalable HPC applications that can be used for quantum reaction dynamics calculations of dissociation reactions on active sites of 2D periodic materials. I've done most of the physics and code implementation, as well as debugging and benchmarking.
-ML Potential Energy Surfaces for Surface reactions (2024 - present). For the reaction dynamics calculations, a high quality potential energy surface (PES) is necessary. ML methods can be used to accelerate PES generation by orders of magnitude. I've developed PES sampling and electronic calculation pipeline schemes for regions of chemical interest, and a physically aware neural network interpolation scheme to interpolate the PES between the points of interest. We currently are preparing a manuscript for submission to the Journal of Chemical Physics.