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, 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.

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.