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Regents Professor Donald Truhlar's research group has received a U.S. Department of Energy (DOE) Innovative and Novel Computational Impact on Theory and Experiment (INCITE) award.
The INCITE program gives cutting-edge research projects access to supercomputing processor hours. Truhlar's research project has received 15 million supercomputer processor hours at the DOE's Leadership Computer Facility at the Argonne National Laboratory.
Truhlar's researchers will look at potential energy surfaces for simulating complex chemical processes. Others working on this research include Co-Principal Investigator Oksana Tishchenko and Boris Averkiev, Anant Kulkarni, Carlos Sosa, Xufei Xu, Shuxia Zhang, and Jingjing Zheng.
Projects receiving INCITE awards utilize complex simulations to accelerate discoveries in ground-breaking technologies. The University of Minnesota researchers will apply multi-reference perturbation theory and multi-configuration quasi-degenerate perturbation theory to study three challenging classes of reactive systems in the gas phase and materials, including charge transfer coupled to magnetic spin state change in metallofullerenes and metal-doped carbon nanotubes; reactions of phenolic antioxidants with free radicals; and radical-radical and radical-molecule association reactions. The project also includes an exploratory study of density functional theory as applied to catalytic reactions at gas-solid and gas-nanoparticle-solid interfaces and to charge transfer at material interfaces.
The computer-intensive part of the research consists of electronic structure calculations required for structural characterization and rate constant and dynamics calculations.
Professor Truhlar said: "We look forward to working with the Argonne Leadership Computer Facility on developing new ways to carry out very large calculations utilizing the power of modern computational chemistry for practical problems in chemical reactivity and catalysis that must be solved to move our country forward in energy research."