Home Faculty Advisor: Jeff Neaton, Department of Physics, UC Berkeley
Host Faculty Advisor: Bartomeu Monserrat, Department of Materials Science & Metllurgy, University of Cambridge
Stephen is a physics Ph.D. student at Berkeley working in Professor Jeff Neaton’s research group. His thesis is entitled: Improving the predictive power of many-body perturbation theory in solids with optimally tuned screened range separated hybrid functionals. Stephen will visit the Department of Materials Science & Metallurgy with Professor Bartomeu Monserrat on the project: Investigating the Predictive Power of Optimally Tuned Screened Range-Separated Hybrid Functionals for the Calculation of Thermal Effects in Solids. The goal of this project is to test the robustness of the applicability of the newly-developed WOT-SRSH functional on slightly displaced structures, which represent thermal distortions in the crystal structure of a system. This work is of consequence for a few reasons. First, generally speaking, understanding thermal effects in materials is a necessity for real-world applications. Second, and more specifically, the predictive power of calculations of thermal effects in materials is dependent on the accuracy of the underlying electronic structure used to compute said effects. The WOT-SRSH functional has recently been used to calculate band gaps with a mean absolute error of ~0.1 eV, and it has also been shown to offer an excellent starting point for many-body perturbation theory calculations.