Paralleling experimental laboratories, the digital lab space is filled with tools – code – that enable our science. The field of materials science has benefitted enormously from the rise and proliferation of computational methods such as density functional theory (DFT) and molecular dynamics (MD) and access to the HPC resources required to run them. We can use DFT, which describes the electronic structure of materials, as the basis for more detailed calculations of a material’s properties. In this talk, I will discuss our efforts to build a new tool, a code for calculating Auger-Meitner recombination rates in semiconductors for the digital laboratory space. Using these capabilities, we can develop a mechanistic understanding of this recombination process that is notoriously difficult to study in experimental laboratories.
