最小二乗型多項式を用いた高速多重極展開法(FMM)の効率的精度向上  [in Japanese] Efficient Improvement of Accuracy in Fast Multi-pole Method (FMM) Using Least-Mean Square Polynomials  [in Japanese]

Access this Article

Author(s)

    • 野中 尋史 Nonaka Hirofumi
    • 独立行政法人新エネルギー・産業技術総合開発機構|株式会社豊橋キャンパスイノベーション New energy and industrial technology development organization|Toyohashi campus innovation, Office at Toyohashi University of Technology
    • 関野 秀男 Sekino Hideo
    • 豊橋技術科学大学、知識情報工学系 Department of Knowledge-based Information Engineering, Toyohashi University of Technology

Abstract

DNAやタンパク質などの物性を解明するために、分子動力学法をはじめとする分子シミュレーションが現在、盛んに使用されている。しかし、その計算コストは非常に大きく、高速化が求められている。高速多重極展開法(FMM)はシミュレーションの計算時間上、ボトルネックとなっているクーロン力計算の高速近似法として開発された。このFMMの欠点として、近似精度を向上させるためには計算時間の増大が避けられないことが挙げられる。本研究では、FMMの局所展開としてL2誤差ノルムに関する最良近似多項式である最小二乗近似多項式を導入することにより、計算コストの増大なしに精度を上げることが可能であることを示した。

For prediction of molecular property and elucidation of physical mechanism it is important to use molecular dynamics(MD) simulation. However, there is necessity for speeding up MD simulation because these simulations of large size molecules such as dendrimer expend huge calculation cost. For that purpose, it is most effective to improve the part for calculating Coulomb interactions which dominates in the entire simulation process. The mutipole algorism ,which has same effect as converting far many particles to pseudo one particle, is one of the most powerful methods for solving the problem. In this research, we develop and improve the Multipole method for MD simulation. The Fast Multipole Method(FMM), which is one of the Multipole algorisms, is often used in the MD simulation. The drawback of this method is the high cost of the improvement in the accuracy. In this research, we develop a new FMM. For improving the accuracy efficiently, we employed the least mean square method on the FMM local expansion, instead of Taylor expansion. In order to compare our FMM with conventional FMM, we calculate Coulomb energy among the particles generated at random and that among electronic charges of fifth generation dendrimer. It is shown that the accuracy of our FMM is twice as much as that of the conventional method under the same condition, and that the calculation cost of our FMM is almost equivalent to the conventional FMM.

Journal

  • Journal of Computer Aided Chemistry

    Journal of Computer Aided Chemistry (7), 163-167, 2006

    Division of Chemical Information and Computer Sciences The Chemical Society of Japan

Codes

  • NII Article ID (NAID)
    130004428078
  • Text Lang
    JPN
  • Data Source
    J-STAGE 
Page Top