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Title: Improve the efficiency of the Cartesian tensor based fast multipole method for Coulomb interaction using the traces

To compute the non-oscillating mutual interaction for a systems with N points, the fast multipole method (FMM) has an efficiency that scales linearly with the number of points. Specifically, for Coulomb interaction, FMM can be constructed using either the spherical harmonic functions or the totally symmetric Cartesian tensors. In this paper, we will present that the effciency of the Cartesian tensor-based FMM for the Coulomb interaction can be significantly improved by implementing the traces of the Cartesian tensors in calculation to reduce the independent elements of the n-th rank totally symmetric Cartesian tensor from (n + 1)(n + 2)=2 to 2n + 1. The computation complexity for the operations in FMM are analyzed and expressed as polynomials of the highest rank of the Cartesian tensors. For most operations, the complexity is reduced by one order. Numerical examples regarding the convergence and the effciency of the new algorithm are demonstrated. As a result, a reduction of computation time up to 50% has been observed for a moderate number of points and rank of tensors.
Authors:
 [1] ;  [1] ;  [2] ;  [2] ; ORCiD logo [2]
  1. Old Dominion Univ., Norfolk, VA (United States)
  2. Thomas Jefferson National Accelerator Facility (TJNAF), Newport News, VA (United States)
Publication Date:
Report Number(s):
JLAB-ACP-17-2560; DOE/OR/23177-4223
Journal ID: ISSN 0021-9991; PII: S0021999118303280
Grant/Contract Number:
AC05-06OR23177
Type:
Accepted Manuscript
Journal Name:
Journal of Computational Physics
Additional Journal Information:
Journal Volume: 371; Journal Issue: C; Journal ID: ISSN 0021-9991
Publisher:
Elsevier
Research Org:
Thomas Jefferson National Accelerator Facility, Newport News, VA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Nuclear Physics (NP) (SC-26)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; Fast multipole method; Cartesian tensor; Coulomb interaction
OSTI Identifier:
1439411