Professor Carter’s primary research lies along the interface of chemistry, materials science, applied physics, and applied mathematics. Much of her work focuses on predicting the behavior of materials, analyzing properties of materials on the atomic level and then using that information to inform models at higher length scales for a comprehensive view of materials behavior. This level of analysis has led her to develop powerful computer simulation tools to model these systems, ultimately allowing her to investigate the performance of materials on an atomic level as well as to design new materials on an atom-by-atom basis. The applications of this work span a wide range of important problems, including improving thermal barrier coatings for jet engines (used in airplanes and power plants) to inhibiting steel corrosion (a multibillion dollar per year problem for a vast set of industries). More recently, her interests have turned to developing new materials for lightweight vehicles to improve fuel efficiency as well as novel materials for use in non-fossil fuel sustainable energy production.
In order to study increasingly complex molecules, materials and phenomena, her group develops quantum mechanics based techniques that strive to improve both the fidelity and efficiency of computer simulation tools. Fidelity is improved by developing techniques that combine ideas from different disciplines to solve problems neither could address individually. These include hybrid methods that combine ab initio quantum chemistry and solid state physics (e.g., embedded configuration interaction (ECI) theory and density functional theory (DFT) + unrestricted Hartree-Fock U-J theory) and methods that merge solid state physics and solid mechanics (orbital-free DFT + quasicontinuum, DFT + cohesive zone models, and DFT + sequential lamination models). Efficiency is improved by developing linear scaling algorithms for ab initio correlated wavefunctions and DFT (via orbital-free DFT). Recent applications range from new insights into Kondo surface physics to nanoindentation to brittle fracture to shock physics of metals and ceramics. Papers on these subjects are available for download from her website