Computational chemistry and physics beyond the petascale

超越千万亿级的计算化学和物理

• 批准号: 0904972
• 负责人: Gregory Peterson
• 金额: $ 133万
• 依托单位: University of Tennessee Knoxville
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-07-15 至 2013-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0904972&HistoricalAwards=false
• 关键词: Computational; chemistry; physics; beyond; petascale

This award is funded under the American Recovery and Reinvestment Act of 2009.Robert J. Harrison, Adolfo G Eguiluz and Gregory D Peterson of the University of Tennessee, Knoxville are developing a new generation of scalable chemistry and physics codes with an immediate target of the petascale computers now being deployed by the NSF but with a vision that incorporates the exascale computers anticipated within a decade. Their immediate interests are in electronic structure with applications in chemical catalysis and solid state physics. However, the new computational framework is broadly applicable and opens up petascale simulation to a much wider audience by including a range of interfaces suitable for both experts and first-time users. The software is based upon MADNESS (http://code.google.com/p/m-a-d-n-e-s-s).Educational and reference resources are being developed to span the needs of senior high-school, undergraduate, graduate students, and expert users, with courses made available at the NSF National Institute for Computational Science at UT.

该奖项是根据2009年《美国复苏与再投资法案》资助的。诺克斯维尔田纳西大学的罗伯特·J·哈里森、阿道夫·G·埃奎鲁兹和格雷戈里·D·彼得森正在开发新一代可扩展的化学和物理代码，其直接目标是NSF目前正在部署的千万亿级计算机，但其愿景是在十年内整合百亿级计算机。他们的直接兴趣是电子结构及其在化学催化和固体物理中的应用。然而，新的计算框架是广泛适用的，并通过包括一系列适用于专家和新用户的界面，向更广泛的受众开放了拍级模拟。该软件以Madness(http://code.google.com/p/m-a-d-n-e-s-s).Educational为基础，正在开发参考资源，以满足高中、本科生、研究生和专家用户的需求，并在德克萨斯大学国家计算科学研究所提供课程。