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


M. Lessio, T. P. Senftle, and E. A. Carter, “Hydride Shuttle Formation and Reaction with CO2 on GaP(110),” ChemSusChem, 11, 1558 (2018). doi: 10.1002/cssc.201800037


J. M. P. Martirez and E. A. Carter, “Prediction of a Low-Temperature N2 Dissociation Catalyst Exploiting Near IR-to-Visible Light Nanoplasmonics,” Sci. Adv., 3, eaao4710 (2017). doi: 10.1126/sciadv.aao4710


K. Yu and E. A. Carter, “Extending Density Functional Embedding Theory for Covalently Bonded Systems,” Proc. Natl. Acad. Sci. U.S.A., 114, E10861 (2017). doi: 10.1073/pnas.1712611114


Research in the Carter group currently focuses entirely on enabling the discovery and design of molecules and materials for sustainable energy, including converting sunlight to electricity and fuels, as well as optimizing lightweight metal alloys for fuel-efficient vehicles and fusion reactor walls.

The work builds on Carter’s pioneering development of efficient and accurate first principles quantum mechanics techniques for electron correlation, embedded correlated wavefunction, and orbital‐free density functional theories.

Open-sourced codes developed by the Carter group are available from github: