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.
