U.S.-Japan Cooperative Science: Molecular Dynamics Simulations of Synthetic Functional Materials on Parallel Computers

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9603264 Vashishta This award supports a three-year collaborative research project between Professor Priya Vashishta of Louisiana State University at Baton Rouge and Professor Hiroshi Iyetomi of Niigata University in Japan. The researchers will undertake studies of molecular dynamics simulations of synthetic functional materials on parallel computers. The focus of the project will be on large-scale atomistic simulations of materials used in the electronics industry. They plan to carry out the following activities: develop parallel algorithms for electronic structure calculations and MD simulations; perform electronic structure analyses of targeted materials; perform large-scale MD simulation; and carry out neutron-scattering experiments. The proposal brings together two groups that have complementary computational skills and experimental expertise in order to investigate various properties and processes in these materials: electronic structure calculations; parallel algorithms; large-scale molecular dynamics simulations; and neutron scattering experiments. Through the exchange of ideas and technology, this project will broaden our base of basic knowledge and promote international understanding and cooperation. ***