Emily A. Carter
Professor Emily Carter is a theorist/computational scientist first known in her independent career for her research combining ab initio quantum chemistry with molecular dynamics and kinetic Monte Carlo simulations, especially as applied to etching and growth of silicon. Later, she merged quantum mechanics, applied mathematics, and solid state physics to construct a linear scaling orbital-free density functional theory (OFDFT) that can treat unprecedented numbers of atoms quantum mechanically (recent breakthroughs in nonlocal energy functionals extend OFDFT to much of the periodic table), an embedded correlated wavefunction theory that combines quantum chemistry with periodic DFT to treat condensed matter ground and excited electronic states and strongly correlated materials (furnishing, e.g., the first ab initio view of the many-body Kondo state of condensed matter physics), and fast algorithms for ab initio multi-reference correlated electronic wavefunction methods that permit accurate thermochemical kinetics and excited states to be predicted for large molecules. She was a pioneer in quantum-based multiscale simulations of materials that eliminate macroscopic empirical constitutive laws and that led to new insights into, e.g., shock Hugoniot behavior of iron and stress-corrosion cracking of steel. Earlier, her doctoral research furnished new understanding into homogeneous and heterogeneous catalysis, while her postdoctoral work presented the condensed matter simulation community with the widely used rare event sampling method known as the Blue Moon Ensemble. Her research into how materials fail due to chemical and mechanical effects furnished proposals for how to optimally protect these materials against failure (e.g., by doping, alloying, or coating). Her current research is focused entirely on enabling discovery and design of molecules and materials for sustainable energy, including converting sunlight to electricity and fuels, providing clean electricity from solid oxide fuel cells, clean and efficient combustion of biofuels, and optimizing lightweight metal alloys for fuel-efficient vehicles and fusion reactor walls.
K. Yu and E. A. Carter, “Determining and Controlling the Stoichiometry of Cu2ZnSnS4 Photovoltaics: the Physics and Its Implications,” Chem. Mater., 28, 4415 (2016). doi: 10.1021/acs.chemmater.6b01612
M. Chen, X. Jiang, H. Zhuang, L. Wang, and E. A. Carter, “Petascale Orbital-Free Density Functional Theory Enabled by Small-Box Algorithms,” J. Chem. Theor. Comp., 12, 2950 (2016). doi: 10.1021/acs.jctc.6b00326
A. M. Ritzmann, J. M. Dieterich, and E. A. Carter, “Density Functional Theory +U Analysis of the Electronic Structure and Defect Chemistry of LSCF (La0.5Sr0.5Co0.25Fe0.75O3-δ),” Phys. Chem. Chem. Phys., 18, 12260 (2016). doi: 10.1039/C6CP01720G
H. Zhuang, A. J. Tkalych, and E. A. Carter, “Understanding and Tuning the Hydrogen Evolution Reaction on Pt-Covered Tungsten Carbide Cathodes,” J. Electrochem. Soc., 163, F629 (2016). doi: 10.1149/2.0481607jes
T. Tan, X. Yang, Y. Ju, and E. A. Carter, “Ab Initio Reaction Kinetics of CH3OC(=O) and CH2OC(=O)H Radicals,” J. Phys. Chem. B, 120, 1590 (2016). doi: 10.1021/acs.jpcb.5b07959