Collaborative Research: ITR/AP: Novel Scalable Simulation Techniques for Chemistry, Materials Science and Biology

合作研究：ITR/AP：化学、材料科学和生物学的新型可扩展模拟技术

• 批准号: 0121375
• 负责人: Mark Tuckerman
• 金额: $ 59万
• 依托单位: New York University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-10-01 至 2007-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0121375&HistoricalAwards=false
• 关键词: Collaborative; Research; ITR; AP; Novel

Roberto Car and Annabella Selloni of Princeton University are supported under the Information Technology Research Program (ITR) by the Division of Chemistry, the Division of Materials Research, and the Division of Advanced Computational Infrastructure and Research to make ab initio molecular dynamics simulations more effective and more accessible on high performance computing platforms. Co-PI's include Josep Torrellas and Laxmikant Kale of University of Illinois, Michael Klein of the University of Pennsylvania, Mark Tuckerman of New York University, Glenn Martyna of Indiana University, and Nicholas Nystrom of Carnegie Mellon University (via collaborative proposals CHE-0121357, CHE-0121302, CHE-0121375, CHE-0121367, and CHE-0121273, respectively). This team of computational chemists and computer scientists will develop new efficient and high accuracy methods, extensible open source software modules with desirable scaling properties, and novel hardware designs that will enable modeling of complex events and environments of interest to chemistry, materials science and engineering, geoscience, and biology.Information technology (IT) has transformed computational science to the extent that realistic, atom-based simulations of key processes in chemistry, nanoscience and engineering, and biology can now be addressed using highly accurate simulations. This research can potentially impact the design of polymer-generating catalysts, nanoscale electronic devices, and artificial biomimetic catalysts.

普林斯顿大学的Roberto Car和Annabella Selloni得到了信息技术研究计划（ITR）的支持，并得到了化学部，材料研究部以及先进的计算基础设施和研究部，以使从头开始的分子动力学模拟在高性能计算平台上更有效，更易于访问。 Co-Pi的包括伊利诺伊大学的Josep Torrellas和Laxmikant Kale，宾夕法尼亚大学的Michael Klein，纽约大学的Mark Tuckerman，印第安纳大学的Glenn Martyna和Carnegie Mellon University的Nicholas Nystrom CHE-0121367和CHE-0121273）。 This team of computational chemists and computer scientists will develop new efficient and high accuracy methods, extensible open source software modules with desirable scaling properties, and novel hardware designs that will enable modeling of complex events and environments of interest to chemistry, materials science and engineering, geoscience, and biology.Information technology (IT) has transformed computational science to the extent that realistic, atom-based simulations of key processes in chemistry, nanoscience and现在可以使用高度准确的模拟来解决工程和生物学。 这项研究可能会影响聚合物生成的催化剂，纳米级电子设备和人工仿生催化剂的设计。