Details

Autor(en) / Beteiligte

• Jiang, Xikai
• Li, Jiyuan
• Zhao, Xujun
• Qin, Jian
• Karpeev, Dmitry
• Hernandez-Ortiz, Juan
• de Pablo, Juan J.
• Heinonen, Olle

Titel

An O(N) and parallel approach to integral problems by a kernel-independent fast multipole method: Application to polarization and magnetization of interacting particles

Ist Teil von

• The Journal of chemical physics, 2016-08, Vol.145 (6)

Ort / Verlag

Melville: American Institute of Physics

Erscheinungsjahr

2016

Link zum Volltext

Quelle

American Institute of Physics (AIP) Journals

Beschreibungen/Notizen

• Large classes of materials systems in physics and engineering are governed by magnetic and electrostatic interactions. Continuum or mesoscale descriptions of such systems can be cast in terms of integral equations, whose direct computational evaluation requires O(N 2) operations, where N is the number of unknowns. Such a scaling, which arises from the many-body nature of the relevant Green’s function, has precluded wide-spread adoption of integral methods for solution of large-scale scientific and engineering problems. In this work, a parallel computational approach is presented that relies on using scalable open source libraries and utilizes a kernel-independent Fast Multipole Method (FMM) to evaluate the integrals in O(N) operations, with O(N) memory cost, thereby substantially improving the scalability and efficiency of computational integral methods. We demonstrate the accuracy, efficiency, and scalability of our approach in the context of two examples. In the first, we solve a boundary value problem for a ferroelectric/ferromagnetic volume in free space. In the second, we solve an electrostatic problem involving polarizable dielectric bodies in an unbounded dielectric medium. The results from these test cases show that our proposed parallel approach, which is built on a kernel-independent FMM, can enable highly efficient and accurate simulations and allow for considerable flexibility in a broad range of applications.