Lin Lin and Chao Yang
Numerical Algorithms for Ground- and Excited-State Electronic Structure
Electronic structure is a terminology widely used in chemistry and solid state physics to describe the distribution of electrons in molecules, solids, and other nanoscale objects. Because electrons serve as the quantum glue that binds atoms into molecules or solids, understanding their distribution and change in distribution is the key to modern materials design, analysis, and engineering.
In this project, we are developing mathematical analysis, numerical algorithms and software tools to enable scientists at the Molecular Foundry and Advanced Light Source to study both the ground- and excited-state electronic structure of complex materials and interfaces relevant for energy. These tools can be used, for example, to interpret photoemission spectroscopy experimental results and predict properties of potential materials that are suitable for photovoltaic cells or batteries.