Atomic level simulations on a million particles : The cell multi pole method for Coulomb and London nonbond interactions

@inproceedings{Ding1999AtomicLS,
  title={Atomic level simulations on a million particles : The cell multi pole method for Coulomb and London nonbond interactions},
  author={Hong-Qiang Ding and Naoki Karasawa and William and Goddard},
  year={1999}
}
The N 2 computations implicit in the Coulomb and other long range interactions remain the critical bottleneck in atomic-level simulations of the structure and dynamics of large systems. We report here the cell mUltipole method which scales linearly with N and requires only modest memory. To demonstrate the feasibility of this approach, we report systematic calculations on realistic polymer systems with up to 1.2 million atoms on a laboratory workstation. The method becomes faster than the exact… CONTINUE READING

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Ding , Karasawa , and Goddard : Simulations on a million particles 4315 used , with the nonbonding Coulombic part calculated either by the CMM or the cutoff methods

B. R. Brooks
J . Comp . Chern . • 1981

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