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

ITR/AP：化学、材料科学和生物学的协作研究新型可扩展模拟技术

• 批准号: 0121432
• 负责人: Roberto Car
• 金额: $ 100万
• 依托单位: Princeton 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=0121432&HistoricalAwards=false
• 关键词: ITR; AP; Collaborative; Research; 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在化学部，材料研究部和高级计算基础设施和研究部的信息技术研究计划（ITR）下获得支持，使从头算分子动力学模拟更有效，更容易在高性能计算平台上获得。 共同研究者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塔克曼、印第安纳州大学的Glenn Martyna和卡内基梅隆大学的Nicholas Nystrom（分别通过合作提案CHE-0121357、CHE-0121302、CHE-0121375、CHE-0121367和CHE-0121273）。 这支由计算化学家和计算机科学家组成的团队将开发新的高效和高精度的方法，具有理想缩放特性的可扩展开源软件模块，以及新颖的硬件设计，这些设计将能够对化学，材料科学和工程，地球科学和生物学感兴趣的复杂事件和环境进行建模。信息技术（IT）已经改变了计算科学，化学、纳米科学和工程以及生物学中关键过程的基于原子的模拟现在可以使用高度精确的模拟来解决。 这项研究可能会影响聚合物生成催化剂，纳米电子器件和人工仿生催化剂的设计。