Collaborative Research: SI2-SSE: Software for integral equation solvers on manycore and heterogeneous architectures

我们建议开发和部署用于三维复杂几何边值问题的数学软件。该库中的算法将基于积分方程公式。该图书馆将被设计成可扩展的新型计算平台，包括特殊的加速器和多核架构。积分方程可以用来对许多具有重大社会影响的科学和工程问题进行模拟。所提出的模拟技术将对本项目产生影响的三个应用示例是微流控芯片、生物分子静电学和等离子体物理学。首先，微流控芯片是亚毫米大小的设备，用于医疗诊断和药物设计。以低成本优化这些设备的功能需要高效的计算机仿真工具，例如我们提出开发的工具。其次，了解DNA和蛋白质等生物分子的结构和功能在生物技术中至关重要。所提出的技术可用于解决双分子静电相互作用。第三，与聚变核反应堆相关的等离子体物理，包括复杂几何中的静电相互作用，提出的工作将使大规模的三维模拟成为可能。所提出的软件的主要特点是：(1)并行快速多极方法；(2)复杂几何的高效几何建模技术；(3)允许非专家使用所提出的软件的简单库接口；(4)异构架构的可扩展性。在开展研究活动的同时，我们还将制定一个教育和传播计划，向学生和研究人员传达这项工作的结果。几名博士后、研究生和本科生将参与该项目。额外的教育活动将包括本科生的研究经验，利用正在进行的项目，如NSF reu。我们将鼓励妇女、少数民族和代表性不足的群体参与。

We propose to develop and deploy mathematical software for boundary-value problems in three-dimensional complex geometries. The algorithms in the library will be based on integral equation formulations. The library will be designed to scale on novel computing platforms that comprise special accelerators and manycore architectures. Integral equations can be used to conduct simulations on many problems in science and engineering with significant societal impact. Three example applications on which the proposed simulation technologies will have an impact in this project are microfluidic chips, biomolecular electrostatics, and plasma physics. First, microfluidic chips are submillimeter-sized devices used for medical diagnosis and drug design. Optimizing the function of such devices at low cost requires efficient computer simulation tools, such as the ones we propose to develop. Second, understanding the structure and function of biomolecules such as DNA and proteins is crucial in biotechnology. The proposed technologies can be used to resolve bimolecular electrostatic interactions. Third, plasma physics, which is related to fusion nuclear reactors, includes electrostatic interactions in complex geometries, and the proposed work will enable large-scale three-dimensional simulations. The key features of the proposed software are: (1) parallel fast multipole methods, (2) efficient geometric modeling techniques for complex geometries, (3) simple library interfaces that allow use of the proposed software by non-experts, and (4) scalability on heterogeneous architectures.Along with our research activities, an educational and dissemination program will be designed to communicate the results of this work to students and researchers. Several postdoctoral, graduate, and undergraduate students will be involved with the project. Additional educational activities will include research experiences for undergraduates, leveraging ongoing programs such as NSF REUs. We will encourage participation by women, minorities, and underrepresented groups.