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.