ITR: Materials Computation Center

该奖项是根据ITR招标（NSF-02-168）提交的“中等”类别提案获得的。材料研究部门、高级计算基础设施和研究部门以及化学部门为该奖项提供资金。它支持材料计算中心（MCC）的跨学科计算和理论研究和教育。MCC将为学生、教师和研究人员提供一个刺激的智力和互动环境，专注于计算材料研究的研究、软件开发和教育。MCC有三大重点：(1)合作/网络；(2)教育和知识转移；(3)材料研究、计算工具和算法。目前的重点项目是量子模拟、复杂系统和相变、计算机科学和材料建模的可扩展并行方法。通过这些项目，将在重要领域取得进展，并为计算材料科学界提供基于现代软件工程的先进代码/算法和工具。研究活动包括应用于材料动力学和反应化学的多时间尺度模拟的遗传算法和程序；MatSimViz仿真/可视化工具；并行电子结构算法的块、并行迭代方法；量子蒙特卡罗工作台；以及一台用于量子化学的PlayStation2并行超级计算机。MCC将参与科学计算前沿的研究问题和算法开发，旨在开发使用先进计算方法理解复杂材料的新方法。MCC将在软件存档（http://www.mcc.uiuc.edu）中扩展和维护更新的代码库，并将积极与欧洲的类似努力（广泛的合作，如III、PSI-k和CECAM）、国家实验室和其他中心合作。世纪挑战集团将扩大其以往在暑期学校和讲习班活动以及研究生培训方面的努力。作为一项中心活动，研究生水平的培训模块将针对计算材料研究的各种主题进行开发，并将通过软件档案和网络分发。除了上述教育和推广活动外，MCC还为计算材料研究的广泛发展做出了贡献，这对基础科学的发展产生了影响，并对广泛的技术产生了潜在的影响。其活动有助于未来的计算材料科学家的教育，与积极的研究相关的知识转移活动，研究人员和学生与世界范围内的社会网络，为研究和应用材料研究中的挑战性问题创造和分发有用的工具。该合同是根据ITR招标（NSF-02-168）提交的“中等”类别提案授予的。材料研究部门、高级计算基础设施和研究部门以及化学部门为该奖项提供资金。它支持材料计算中心（MCC）的跨学科计算和理论研究和教育。MCC将为学生、教师和研究人员提供一个刺激的智力和互动环境，专注于计算材料研究的研究、软件开发和教育。MCC有三大重点：(1)合作/网络；(2)教育和知识转移；(3)材料研究、计算工具和算法。目前的重点项目是量子模拟、复杂系统和相变、计算机科学和材料建模的可扩展并行方法。通过这些项目，将在重要领域取得进展，并为计算材料科学界提供基于现代软件工程的先进代码/算法和工具。研究活动包括应用于材料动力学和反应化学的多时间尺度模拟的遗传算法和程序；MatSimViz仿真/可视化工具；并行电子结构算法的块、并行迭代方法；量子蒙特卡罗工作台；以及一台用于量子化学的PlayStation2并行超级计算机。MCC将参与科学计算前沿的研究问题和算法开发，旨在开发使用先进计算方法理解复杂材料的新方法。MCC将在软件存档（http://www.mcc.uiuc.edu）中扩展和维护更新的代码库，并将积极与欧洲的类似努力（广泛的合作，如III、PSI-k和CECAM）、国家实验室和其他中心合作。世纪挑战集团将扩大其以往在暑期学校和讲习班活动以及研究生培训方面的努力。作为一项中心活动，研究生水平的培训模块将针对计算材料研究的各种主题进行开发，并将通过软件档案和网络分发。除了上述教育和推广活动外，MCC还为计算材料研究的广泛发展做出了贡献，这对基础科学的发展产生了影响，并对广泛的技术产生了潜在的影响。其活动有助于未来的计算材料科学家的教育，与积极的研究相关的知识转移活动，研究人员和学生与世界范围内的社会网络，为研究和应用材料研究中的挑战性问题创造和分发有用的工具。* * *

This award was made on a 'medium' category proposal submitted in response to the ITR solicitation, NSF-02-168. The Division of Materials Research, the Advanced Computational Infrastructure and Research Division, and the Chemistry Division contribute funds to this award. It supports interdisciplinary computational and theoretical research and education at the Materials Computation Center (MCC). The MCC will foster a stimulating intellectual and interactive environment in a facility for students, teachers and researchers focused on research, software development, and education in computational materials research. The MCC has three major Thrusts: (1) collaborations/networking, (2) education and knowledge-transfer, and (3) materials research, computational tools and algorithms. Key projects are currently in the themes of quantum simulations, complex systems and phase transformations, and computer science and scaleable parallel methods for materials modeling. Through these projects, advances will be made in important areas and advanced codes/algorithms and tools, based on modern software engineering, will be provided for the computational materials science community. Research activities include genetic algorithms and programs applied to multiple time scale simulations for materials dynamics and to reaction chemistry; MatSimViz simulation/visualization tools; block, parallel iterative methods for parallel electronic structure algorithms; Quantum Monte Carlo workbench; and a PlayStation2 parallel supercomputer for quantum chemistry.The MCC will engage research problems and algorithm development at the forefront of scientific computing and aims to develop new approaches for understanding complex materials using advanced computational methods. The MCC will expand and maintain updated libraries of codes in a Software Archive (http://www.mcc.uiuc.edu) and it will actively collaborate with similar efforts in Europe (broad collaborations such as III, PSI-k and CECAM), with National laboratories, and other Centers. The MCC will expand its previous efforts on Summer School and Workshop activities and graduate training. As a center activity, graduate-level training modules will be developed on various topics in computational materials research and will be distributes through the Software Archive and the web.Apart from education and outreach activities outlined above, MCC contributes to the broad advance of Computational Materials Research which has impact on the advance of fundamental science and the potential impact on a wide range of technologies. Its activities contribute to education of future computational materials scientists, knowledge-transfer activities associated with active research, networking of researchers and students with the world-wide community, creation and distribution of useful tools for research and applications to challenging problems in materials research. %%% This award was made on a 'medium' category proposal submitted in response to the ITR solicitation, NSF-02-168. The Division of Materials Research, the Advanced Computational Infrastructure and Research Division, and the Chemistry Division contribute funds to this award. It supports interdisciplinary computational and theoretical research and education at the Materials Computation Center (MCC). The MCC will foster a stimulating intellectual and interactive environment in a facility for students, teachers and researchers focused on research, software development, and education in computational materials research. The MCC has three major Thrusts: (1) collaborations/networking, (2) education and knowledge-transfer, and (3) materials research, computational tools and algorithms. Key projects are currently in the themes of quantum simulations, complex systems and phase transformations, and computer science and scaleable parallel methods for materials modeling. Through these projects, advances will be made in important areas and advanced codes/algorithms and tools, based on modern software engineering, will be provided for the computational materials science community. Research activities include genetic algorithms and programs applied to multiple time scale simulations for materials dynamics and to reaction chemistry; MatSimViz simulation/visualization tools; block, parallel iterative methods for parallel electronic structure algorithms; Quantum Monte Carlo workbench; and a PlayStation2 parallel supercomputer for quantum chemistry.The MCC will engage research problems and algorithm development at the forefront of scientific computing and aims to develop new approaches for understanding complex materials using advanced computational methods. The MCC will expand and maintain updated libraries of codes in a Software Archive (http://www.mcc.uiuc.edu) and it will actively collaborate with similar efforts in Europe (broad collaborations such as III, PSI-k and CECAM), with National laboratories, and other Centers. The MCC will expand its previous efforts on Summer School and Workshop activities and graduate training. As a center activity, graduate-level training modules will be developed on various topics in computational materials research and will be distributes through the Software Archive and the web.Apart from education and outreach activities outlined above, MCC contributes to the broad advance of Computational Materials Research which has impact on the advance of fundamental science and the potential impact on a wide range of technologies. Its activities contribute to education of future computational materials scientists, knowledge-transfer activities associated with active research, networking of researchers and students with the world-wide community, creation and distribution of useful tools for research and applications to challenging problems in materials research. ***