The Marianetti group's research focuses on computing materials behavior from
the first-principles of quantum mechanics, including mechanical, electronic,
and magnetic phenomena. Particular emphasis is placed on strongly correlated
electron materials where density functional theory (DFT) computations tend to
qualitatively break down, and one of the Marianetti group's major research
thrusts is developing a more advanced formalism which is based upon an
integration of the dynamical mean-field theory (DMFT) and DFT. Other formal
developments include first-principles-based approaches for studying extreme
length and timescales which would traditionally be computationally formidable.
Applications span the periodic table, from monolayers to transition metal
oxides to actinides, with particular emphasis on materials related to energy
storage and conversion.