In 2009, Dr. Larsen joined the staff of NREL's Computational Science Center, where he uses electronic structure calculations and other theory and modeling to understand and predict properties of organic and disordered materials. This work combines electronic structure calculations and molecular modeling such as molecular dynamics to study the motion of electrons, holes and ions and to predict molecular morphology, all with the goal of understanding the interplay between molecular packing, electronic properties, and degradation of organic materials. 

Electronic structure and dynamics in the condensed phase

Theory and modeling of organic photovoltaic devices

Breakdown of the Born-Oppenheimer approximation and algorithms for nonadiabatic mixed quantum/classical molecular dynamics simulation

Coupling of molecular electronic structure to electromagnetic fields.