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

9603264 Vashishta该奖项支持路易斯安那州立大学巴吞鲁日分校的Priya Vashishta教授和日本新泻大学的Hiroshi Iyetomi教授之间为期三年的合作研究项目。研究人员将在并行计算机上进行合成功能材料的分子动力学模拟研究。该项目的重点将是对电子工业中使用的材料进行大规模原子模拟。他们计划开展以下活动：开发电子结构计算和MD模拟的并行算法；对目标材料进行电子结构分析；进行大规模MD模拟；以及进行中子散射实验。该提案汇集了两个拥有互补计算技能和实验专业知识的小组，以研究这些材料的各种性质和过程：电子结构计算；并行算法；大规模分子动力学模拟；以及中子散射实验。通过思想和技术的交流，这个项目将扩大我们的基础知识基础，促进国际理解与合作。***

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. ***