Collaborative Research: SI2-SSI: Developments in High Performance Electronic Structure Theory

合作研究：SI2-SSI：高性能电子结构理论的发展

• 批准号: 1047696
• 负责人: Edward Valeev
• 金额: $ 39.6万
• 依托单位: Virginia Polytechnic Institute and State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-10-01 至 2015-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1047696&HistoricalAwards=false
• 关键词: Collaborative; Research; SI2; SSI; Developments

This project focuses on implementing newly developed numerical methods and software engineering approaches into widely used computer codes used in biology, chemistry, materials science and engineering, physics, chemical and mechanical engineering and many other science and engineering fields. GAMESS (General Atomic and Molecular Electronic Structure System) is the most broadly used highly scalable computational chemistry program with more than 100,000 users worldwide. NWChem is likewise a very popular computational chemistry code, as are MPQC (Massively Parallel Quantum Chemistry) and AIMS (Ab Initio Multiple Spawning). All of these codes are distributed at no cost via the Web. While these codes have all been developed by computational chemists, they impact a multitude of disciplines in science and engineering. The new software is highly scalable, thereby enabling the study of fundamentally critical problems, including the structure of liquids (water among them), the formation of atmosrpheric aerosols, heterogeneous catalysis, and photochemistry and photobiology. In addition, the new software is implemented so as to take advantage of new hardware such as the graphical processing units (GPU). Three of the principal investigators (Gordon, Martinez, Windus) are among the world leaders in such developments.All of the new developments are to be incorporated into both graduate and undergraduate courses in both chemistry and computer science. In addition, downloadable modules are placed on an accessible web site. The results of the research are to be reported at national meetings, such as those organized by the American Chemical Society, IEEE, and the Materials Research Society. Videos of these presentation are placed on the Web, so that researchers and educators who are unable to attend the meetings can access the results of this project. The Web site contains also a set of lessons learned to aid subsequent researchers.This award pertains to the Software Infrastructure for Sustained Innovation (SI2) solicitation. Its funding sources include the Division of Chemistry (MPS/CHE), the Office of Multidisciplinary Activities (OMA) of the Directorate of Mathematical and Physical Sciences (MPS), the Office of Cyberinfrastructure (OCI), the Division of Civil, Mechanical and Manufacturing Innovation (ENG/CMMI), and the Division of Materials Research (MPS/DMR).

该项目的重点是将新开发的数值方法和软件工程方法应用于生物学，化学，材料科学与工程，物理学，化学和机械工程以及许多其他科学和工程领域中广泛使用的计算机代码。GAMESS（General Atomic and Molecular Electronic Structure System）是最广泛使用的高度可扩展的计算化学程序，在全球拥有超过10万用户。NWChem同样是一个非常流行的计算化学代码，MPQC（大规模并行量子化学）和AIMS（从头算多重繁殖）也是如此。 所有这些代码都通过网络免费分发。 虽然这些代码都是由计算化学家开发的，但它们影响了科学和工程领域的许多学科。新软件具有高度可扩展性，从而能够研究基本的关键问题，包括液体（其中包括水）的结构，大气气溶胶的形成，多相催化以及光化学和光生物学。此外，新软件的实施是为了利用新的硬件，如图形处理单元（GPU）。其中三位主要研究者（Gordon、Martinez和Windus）是此类开发的世界领导者。所有新的开发都将纳入化学和计算机科学的研究生和本科生课程。此外，可下载的模块也放在一个可供查阅的网站上。 研究结果将在国家会议上报告，如美国化学学会、IEEE和材料研究学会组织的会议。这些介绍的录像被放在网上，以便无法参加会议的研究人员和教育工作者可以访问这个项目的结果。该网站还包含了一组经验教训，以帮助后续的研究人员。这个奖项属于持续创新的软件基础设施（SI 2）招标。其资金来源包括化学部（MPS/CHE），数学和物理科学局（MPS）的多学科活动办公室（OMA），网络基础设施办公室（OCI），土木，机械和制造创新部（ENG/CMMI）和材料研究部（MPS/DMR）。