Many-body quantum chemistry on graphics processing units

化学部支持格鲁吉亚理工学院的阿尔伯特·德普林斯作为美国化学竞争力研究员。 DePrince博士将致力于开发新的从头计算化学方法和软件，以利用图形处理单元（GPU）的计算能力，在更新的计算机架构上工作。 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，在那里的下一代超级计算机（Keeneland和Titan系统）上实现他的工作。 本研究的最终目标是为计算化学开发改进的方法。 为了扩大参与范围，DePrince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）。像德普林斯博士这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“在计算机上”做实验，以帮助指导科学研究。 DePrince博士正在进行的项目将通过一个广泛使用的开放获取软件包进行传播，并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-能源部实验室。 DePrince博士正在努力扩大参与，目的是让广大学生和公众接触化学科学的一个新兴领域。

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.