Quantum computers are limited in various regards, the most notable being the extremely low temperatures at which these quantum phenomena occur, thus hampering technologically relevant applications. Using the recently developed computational tools that enable the calculation of finite temperature properties, the specific objectives of my research are to: (1) find the most promising materials at experimentally feasible temperatures that could be used in high-temperature quantum computing; and (2) identify the best candidates to guide our experimental collaborators in fabricating quantum computers. To accomplish this, I will perform state-of-the-art first principles density functional theory and many-body perturbation theory calculations on high-performance supercomputers to characterize the materials of interest.
