ITR: Materials Computation Center

ITR：材料计算中心

• 批准号: 0325939
• 负责人: David Ceperley
• 金额: $ 396万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2003
• 资助国家: 美国
• 起止时间: 2003-10-01 至 2012-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0325939&HistoricalAwards=false
• 关键词: ITR; Materials; Computation; Center

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. ***

该奖项是在响应ITR招标的“中等”类别提案上颁发的，NSF-02-168。材料研究部，高级计算基础设施和研究部以及化学部为该奖项贡献了资金。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将为专注于研究，软件开发和计算材料研究教育的学生，教师和研究人员提供一个刺激的智力和互动环境。 MCC有三个主要的推力：（1）协作/网络，（2）教育和知识转移，以及（3）材料研究，计算工具和算法。关键项目目前是量子模拟，复杂系统和相变的主题，以及用于材料建模的计算机科学以及可扩展的并行方法。通过这些项目，将为计算材料科学界提供基于现代软件工程的重要领域和高级代码/算法和工具的进步。研究活动包括用于材料动力学和反应化学的多个时间尺度模拟的遗传算法和程序； Matsimviz仿真/可视化工具；平行电子结构算法的块，平行的迭代方法；量子蒙特卡洛工作台；以及用于量子化学的PlayStation2并行超级计算机。MCC将在科学计算的最前沿参与研究问题和算法开发，并旨在开发使用先进的计算方法来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，并将与欧洲的类似努力（例如III，PSI-K和CECAM）与国家实验室和其他中心一起积极合作。 MCC将在暑期学校和研讨会活动和研究生培训上扩大其先前的努力。作为中心活动，将在计算材料研究的各种主题上开发研究生级培训模块，并将通过软件档案和Web进行分发。它的活动有助于对未来的计算材料科学家的教育，与积极研究相关的知识转移活动，与全球社区的研究人员和学生的网络，创建和分发有用的工具，用于研究和应用材料研究中挑战性问题的研究和应用。该奖项是在响应ITR招标（NSF-02-168）提交的“中等”类别建议上颁发的。材料研究部，高级计算基础设施和研究部以及化学部为该奖项贡献了资金。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将为专注于研究，软件开发和计算材料研究教育的学生，教师和研究人员提供一个刺激的智力和互动环境。 MCC有三个主要的推力：（1）协作/网络，（2）教育和知识转移，以及（3）材料研究，计算工具和算法。关键项目目前是量子模拟，复杂系统和相变的主题，以及用于材料建模的计算机科学以及可扩展的并行方法。通过这些项目，将为计算材料科学界提供基于现代软件工程的重要领域和高级代码/算法和工具的进步。研究活动包括用于材料动力学和反应化学的多个时间尺度模拟的遗传算法和程序； Matsimviz仿真/可视化工具；平行电子结构算法的块，平行的迭代方法；量子蒙特卡洛工作台；以及用于量子化学的PlayStation2并行超级计算机。MCC将在科学计算的最前沿参与研究问题和算法开发，并旨在开发使用先进的计算方法来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，并将与欧洲的类似努力（例如III，PSI-K和CECAM）与国家实验室和其他中心一起积极合作。 MCC将在暑期学校和研讨会活动和研究生培训上扩大其先前的努力。作为中心活动，将在计算材料研究的各种主题上开发研究生级培训模块，并将通过软件档案和Web进行分发。它的活动有助于对未来的计算材料科学家的教育，与积极研究相关的知识转移活动，与全球社区的研究人员和学生的网络，创建和分发有用的工具，用于研究和应用材料研究中挑战性问题的研究和应用。 ***