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 project from the 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'm currently doing most of the physics, numerical method design, 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 have published our findings as a Research Article with the Journal of Chemical Physics.
-HVZ Project (2022 - present).Together with my old acquittance Rostislavs Rostovskis who currently works at the Institute of Solid State Physics at the University of Latvia, I help co-supervise pre-university students during their Independent Research Project development at their respective educational institutions. We investigate MD for physical systems and basic ab initio electronic structure methods, and help mentor the students in doing their own steps in discovering independent research as a possible career path. Our students have presented their findings at regional and national scale competitions over the past years.