Research Expertise and Interest

Electronic Structure Theory, Quantum Chemistry

Research Description

Eric Neuscamman derives and implements new theoretical models and related algorithms for predicting the electronic structure of molecules and materials.  In particular, Eric is interested in methods that allow excited states to be treated on an equal footing with ground states and approximations that retain their accuracy even in systems where mean-field-based methods such as density functional theory are grossly incorrect.  Advances in these directions are needed in order to improve our predictive power over chemical and photochemical reaction mechanisms, molecular light harvesting, and materials with non-innocent d or f orbitals.