CAREER: Accurate Quantum Chemical Methods for Excited States

Cornell University, Ithaca NY

Investigators

Abstract

Garnet Chan of Cornell University is supported by the Theoretical and Computational Chemistry program, with partial support from the Materials Theory program, for research to enable accurate calculations of excited states of large molecules. The PI and his group are constructing a new approach to multireference quantum chemical problems based on Renormalization Group ideas. Specifically, they are investigating excited state and response theories for joint Density Matrix Renormalization Group and Canonical Transformation calculations. Reduced-scaling algorithms for these theories are enabling accurate descriptions of complicated excited states that are not described correctly by traditional methods. Applications include spectra and properties of pi-conjugated organic molecules of materials and biological interest, such as the chromophores involved in vision and light-harvesting. The PI is implementing an educational program to integrate "investigative" scientific computing into the undergraduate and graduate curriculum. He is also implementing several projects to bring an understanding of the quantum world and nanomaterials to children. These include a nanotechnology exhibit and quantum simulator at a local science museum. This work is having a broader impact in the development of techniques to study the excited states of molecules and materials, training of undergraduates and graduate students in computational science, and outreach to the K12 and wider community.