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.
G. S. Gautam and E. A. Carter, “Evaluating transition-metal oxides within DFT-SCAN and SCAN+U frameworks for solar thermochemical applications,” Phys. Rev. Mater., 2, 095401 (2018). doi: 10.1103/PhysRevMaterials.2.095401
B. G. del Rio, M. Chen, L. E. González, and E. A. Carter, “Orbital-free density functional theory simulation of collective dynamics coupling in liquid Sn,” J. Chem. Phys., 149, 094504 (2018). (Editor’s Pick) doi: 10.1063/1.5040697; Scilight: doi: 10.1063/1.5054900
J. M. P. Martirez and E. A. Carter, “Effects of the Aqueous Environment on the Stability and Chemistry of β-NiOOH Surfaces,” Chem. Mater., 30, 5205 (2018). doi: 10.1021/acs.chemmater.8b01866
S. Xu and E. A. Carter, “2-pyridinide as an active catalytic intermediate for CO2 reduction on p-GaP photoelectrodes: Lifetime and selectivity,” J. Am. Chem. Soc., 140, 8732 (2018). doi: 10.1021/jacs.8b03774
W. C. Witt, B. G. del Rio, J. M. Dieterich, and E. A. Carter, “Orbital-free density functional theory for materials research,” J. Mater. Res., 33, 777 (2018). doi: 10.1557/jmr.2017.462
X. Zhang and E. A. Carter, “Kohn-Sham potentials from electron densities using a matrix representation within finite atomic orbital basis sets,” J. Chem. Phys., 148, 034105 (2018). doi: 10.1063/1.5005839