Brian Stone L&S Sciences
Methods of Symmetry Optimization for the Computation of Electronic Properties
In solid-state physics, the theory of electronic band structures successfully explains many physical properties of solids. Band structures, which describe the range of allowed energies of an electron in a solid, form the foundation of our understanding of solid-state devices, such as transistors and solar cells. I plan to develop, modify, and utilize computational tools that use band structures to analyze the electronic behavior of solids. More specifically, I will be using and modifying open-source materials analysis tools, such as pymatgen (Python Materials Genomics), to calculate and analyze band structures along symmetric paths through reciprocal space for materials from the Materials Project database. This analysis will be carried out using computational resources at the National Energy Research Scientific Computing Center. The results of my work will serve as a contribution to the Materials Project, which provides open web-based access to information on both known and predicted materials. These tools will allow scientists to more effectively and efficiently derive the electronic properties of materials for many different applications, including energy storage (batteries and fuel cells). I am eager to explore this topic as it encompasses areas of both physics and computer science, which are my primary areas of study.