Seritan, S.; Thompson, K.; Martínez, T.J.
J. Chem. Info. Model. 2020, 60(4), 2126-2137
This is the core of my Ph.D. work. TeraChem traditionally has incredible single compute node performance by using graphical processing units (GPUs). The TeraChem Cloud platform scales this performance up by allowing users to submit many electronic structure jobs and handling the distribution of these jobs to many TeraChem workers. I showed that this strategy can be used to take advantage of commercial clouds and applied to workloads such as dataset generation and energy transfer in light-harvesting complexes.
As my first first-author paper, this is primarily my work. Keiran Thompson provided an initial blueprint for the framework and was an excellent resource for navigating some of the intricacies of the cloud environment. I adjusted his blueprint for our use case, built the required TeraChem interfaces, did performance profiling, and ran the applications.