So Hirata of the University of Florida is supported by a CAREER award from the Theoretical and Computational Chemistry program to carry out research on the development of quantum chemical methods for macromolecular systems. The Materials Theory program within the Division of Materials Research is providing partial funding support for this project. Hirata's group is studying (1) crystalline polymers; (2)localized excitations in polymers; (3) molecular clusters; and (4) molecular crystals. The methods being developed recognize the characteristic length scale of effective interparticle interactions in these systems and use this knowledge to make exact the distance-based truncation of the interactions. The approach uses Gaussian-basis-set ab initio molecular orbital and density functional theories to treat both small molecules, solids and clusters of all sizes, thereby bridging the gap between quantum chemistry and solid state physics.
The work is having a broad impact through the study of technologically important systems, but also through Hirata's efforts to involve his students in international collaborations with Mexican and Japanese colleagues.