Many-body quantum chemistry on graphics processing units

图形处理单元上的多体量子化学

• 批准号: 1137288
• 负责人: Albert DePrince
• 金额: $ 20万
• 依托单位: Georgia Tech Research Corporation
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2011
• 资助国家: 美国
• 起止时间: 2011-10-01 至 2014-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1137288&HistoricalAwards=false
• 关键词: Many; body; quantum; chemistry; graphics

The Division of Chemistry supports Albert DePrince of the Georgia Institute of Technology as an American Competitiveness in Chemistry Fellow. Dr. DePrince will work on developing new ab initio computational chemistry methods and software to work on newer computer architecture, taking advantage of the computing power of graphical processing units (GPU). The resulting software will be incorporated in open access software. The PI will collaborate with scientists at Oak Ridge National Laboratory to implement his work on the next-generation super computers (the Keeneland and Titan systems) that will be housed there. The ultimate goal of this research is to develop improved methods for computational chemistry. For his plan for broadening participation, Dr. DePrince will develop IntercalationDiscovery@home to allow the public to engage in computational chemistry experiments to help screen potential anti-cancer drugs. In addition, DePrince will develop computational chemistry lab experiments for use by high-school chemistry students to illustrate chemistry concepts (e.g. VSEPR theory). Research like that of Dr. DePrince is aimed at developing new methods for the computation of chemical and physical properties of matter. Work like this enables scientists to do experiments "in silico" to help guide scientific research. The project that Dr. DePrince is working on will be disseminated through a widely-used open-access software package, as well as being incorporated into the software of next-generation supercomputers that will be housed at Oak Ridge National Laboratory - a Department of Energy laboratory. The efforts at broadening participation being pursued by Dr. DePrince are aimed at giving a broad population of students and the public exposure to an emerging area of the chemical sciences.

化学系支持乔治亚理工学院的Albert DePrince成为美国化学竞争力研究员。德普林斯博士将致力于开发新的从头计算化学方法和软件，以在更新的计算机架构上工作，利用图形处理单元（GPU）的计算能力。由此产生的软件将被纳入开放获取软件。PI将与橡树岭国家实验室的科学家合作，在下一代超级计算机（Keeneland和Titan系统）上实施他的工作，这些超级计算机将被安置在那里。这项研究的最终目标是发展改进的计算化学方法。为了扩大参与范围，德普林斯博士将开发IntercalationDiscovery@home，让公众参与计算化学实验，以帮助筛选潜在的抗癌药物。此外，DePrince将开发计算化学实验室实验，供高中化学学生使用，以说明化学概念（例如VSEPR理论）。像德普林斯博士那样的研究旨在开发计算物质化学和物理性质的新方法。这样的工作使科学家能够在“计算机”中进行实验，以帮助指导科学研究。德普林斯博士正在进行的项目将通过一个广泛使用的开放式软件包进行传播，同时也将被纳入下一代超级计算机的软件中，这些超级计算机将被安置在橡树岭国家实验室——一个能源部的实验室。德普林斯博士正在努力扩大参与，其目的是使广大学生和公众接触到化学科学的一个新兴领域。