FRG: Materials Computation Center

9976550 MartinThis Focused Research Group奖支持计算材料理论和相关算法开发的研究和教育。 它协助在伊利诺伊大学厄巴纳-香槟分校建立了一个材料计算中心，用于跨学科材料研究。该奖项由材料研究，化学，物理，数学科学和多学科活动办公室在数学和物理科学理事会的部门，并由计算机和信息科学与工程理事会的高级计算基础设施和研究部门共同资助。 该中心将为最先进的计算材料研究和新算法和计算方法的开发提供一个刺激的环境。研究的智力推动力将围绕广泛的研究主题进行组织，这些主题将与实验相结合。PI将开发和维护结构良好的模块化代码，教育学生最现代的计算材料科学技术，并将计算方法应用于重要的材料问题。 学术发展将跨越从教学计划到前沿研究计划的范围。包括分子动力学和蒙特卡罗模拟，密度泛函理论计算和大型复杂系统的线性尺度算法的程序。 PI旨在定义通用的分析工具、输入/输出数据结构，以及不同人编写的程序之间定义良好的接口。 这有助于实现多尺度应用程序中的兼容性和耦合，以及通过便携式浏览器类型的界面实现异构计算。PI旨在对测试问题的结果进行基准测试，并将结果与实验进行比较。 该中心将有一个来自不同学科的核心教师小组，致力于与共享的博士后同事和学生进行合作研究。该中心将提供教育培训和论文研究主题，以满足国家对具有应用于真实的问题和材料研究经验的计算科学家的需求。 在与计算科学和工程程序在UIUC结合，学生将获得全面的计算机科学经验，以及基本的科学和工程培训，他们将获得跨学科团队工作的宝贵经验。该奖项支持计算材料理论和相关算法开发的研究和教育。 它协助在伊利诺伊大学厄巴纳-香槟分校建立了一个材料计算中心，用于跨学科材料研究。该奖项由材料研究，化学，物理，数学科学和多学科活动办公室在数学和物理科学理事会的部门，并由计算机和信息科学与工程理事会的高级计算基础设施和研究部门共同资助。该中心将为最先进的计算材料研究和新算法和计算方法的开发提供一个刺激的环境。研究的智力推动力将围绕广泛的研究主题进行组织，这些主题将与实验相结合。PI将开发和维护结构良好的模块化代码，教育学生最现代的计算材料科学技术，并将计算方法应用于重要的材料问题。 学术发展将跨越从教学计划到前沿研究计划的范围。包括分子动力学和蒙特卡罗模拟，密度泛函理论计算和大型复杂系统的线性尺度算法的程序。 PI旨在定义通用的分析工具、输入/输出数据结构，以及不同人编写的程序之间定义良好的接口。 这有助于实现多尺度应用程序中的兼容性和耦合，以及通过便携式浏览器类型的界面实现异构计算。PI旨在对测试问题的结果进行基准测试，并将结果与实验进行比较。 该中心将有一个来自不同学科的核心教师小组，致力于与共享的博士后同事和学生进行合作研究。该中心将提供教育培训和论文研究主题，以满足国家对具有应用于真实的问题和材料研究经验的计算科学家的需求。 在与计算科学和工程程序在UIUC结合，学生将获得全面的计算机科学经验，以及基本的科学和工程培训，他们将获得跨学科团队工作的宝贵经验。

9976550MartinThis Focused Research Group award supports research and education in computational materials theory and associated algorithm development. It assists in establishing a Materials Computation Center at the University of Illinois at Urbana-Champaign for interdisciplinary materials research. The award is jointly funded by the Divisions of Materials Research, Chemistry, Physics, Mathematical Sciences and the Office of Multidisciplinary Activities in the Directorate for Mathematical and Physical Sciences, and by the Division of Advanced Computational Infrastructure and Research in the Directorate for Computer and Information Science and Engineering. The Center will provide a stimulating environment for state-of-the-art computational materials research and for development of new algorithms and computational approaches. The intellectual thrust of the research will be organized around broad research themes that will be coupled to experiment. The PIs will develop and maintain well-structured modular codes, educate students in the most modern computational materials science techniques, and apply computational methods to important materials problems. Algorithmic developments will span the range from programs for teaching to forefront programs for research. Included are programs for molecular dynamics and Monte Carlo simulations, density functional theory calculations, and linear-scaling algorithms for large complex systems. The PIs aim to work toward defining common analysis tools, input/output data structures, and well-defined interfaces between programs written by different people. This helps enable compatibility and coupling in multi-scale applications, as well as heterogeneous computing via portable browser-type interfaces. The PIs intend to benchmark results on test problems and compare results with experiments. The Center will have a core group of faculty from different disciplines committed to a program of collaborative research with shared postdoctoral associates and students. The Center will provide educational training and thesis research themes that address national needs for computational scientists with experience in applications to real problems and materials research. In conjunction with the Computational Science and Engineering program at UIUC, students will acquire comprehensive computer science experience as well as basic science and engineering training, and they will gain valuable experience working in teams across disciplines. This award supports research and education in computational materials theory and associated algorithm development. It assists in establishing a Materials Computation Center at the University of Illinois at Urbana-Champaign for interdisciplinary materials research. The award is jointly funded by the Divisions of Materials Research, Chemistry, Physics, Mathematical Sciences and the Office of Multidisciplinary Activities in the Directorate for Mathematical and Physical Sciences, and by the Division of Advanced Computational Infrastructure and Research in the Directorate for Computer and Information Science and Engineering. The Center will provide a stimulating environment for state-of-the-art computational materials research and for development of new algorithms and computational approaches. The intellectual thrust of the research will be organized around broad research themes that will be coupled to experiment. The PIs will develop and maintain well-structured modular codes, educate students in the most modern computational materials science techniques, and apply computational methods to important materials problems. Algorithmic developments will span the range from programs for teaching to forefront programs for research. Included are programs for molecular dynamics and Monte Carlo simulations, density functional theory calculations, and linear-scaling algorithms for large complex systems. The PIs aim to work toward defining common analysis tools, input/output data structures, and well-defined interfaces between programs written by different people. This helps enable compatibility and coupling in multi-scale applications, as well as heterogeneous computing via portable browser-type interfaces. The PIs intend to benchmark results on test problems and compare results with experiments. The Center will have a core group of faculty from different disciplines committed to a program of collaborative research with shared postdoctoral associates and students. The Center will provide educational training and thesis research themes that address national needs for computational scientists with experience in applications to real problems and materials research. In conjunction with the Computational Science and Engineering program at UIUC, students will acquire comprehensive computer science experience as well as basic science and engineering training, and they will gain valuable experience working in teams across disciplines.