Overall Research Project Description Alloys play a critical role in the industry, such as nickel and cobalt-based super-alloys utilized in jet engines. Computer simulations provide a powerful way for understanding and predicting alloy properties. Among many methods, orbital-free density functional theory (OF-DFT) is a highly promising method for large-scale alloy simulations. The accuracy of OF-DFT hinges upon two key elements: (a) the kinetic energy density functional and (b) the local pseudopotentials. In our group, we recently developed highly accurate local pseudopotentials for all metallic elements in the periodic table, which is a significant advancement toward OF-DFT simulations of large-scale alloys. The goal of this project is to assess the performance of these pseudopotentials. The students will (a) gain hands-on experience with material modeling utilizing DFT software, (b) learn how to work in a high-performance computing environment, and (c) write Python scripts to calculate material properties based on the results from DFT simulations.