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

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. Lastly, 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 accuratemore » simulations and allow for considerable flexibility in a broad range of applications.« less
 [1] ;  [2] ; ORCiD logo [3] ;  [4] ;  [5] ;  [6] ;  [7] ; ORCiD logo [8]
  1. Argonne National Lab. (ANL),Lemont, IL (United States)
  2. Univ. of Chicago, Chicago, IL (United States)
  3. Argonne National Lab. (ANL), Lemont, IL (United States)
  4. Stanford Univ., Stanford, CA (United States)
  5. Argonne National Lab. (ANL), Lemont, IL (United States); Univ. of Chicago, Chicago, IL (United States); KCG Holdings, Inc. (United States)
  6. Univ. of Chicago, Chicago, IL (United States); Univ. Nacional de Colombia-Medellin, Medellin (Columbia)
  7. Argonne National Lab. (ANL),Lemont, IL (United States); Univ. of Chicago, Chicago, IL (United States)
  8. Argonne National Lab. (ANL),Lemont, IL (United States); Northwestern-Argonne Institute for Science and Engineering, Evanston, IL (United States)
Publication Date:
Grant/Contract Number:
Accepted Manuscript
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 145; Journal Issue: 6; Journal ID: ISSN 0021-9606
American Institute of Physics (AIP)
Research Org:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences and Engineering Division; USDOE
Country of Publication:
United States
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1420630