Hong-Qiang Ding

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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(More)
Traditional spline cutoffs of the long-ranged Coulomb interaction gives large errors in the forces which lead to seriously distorted structures. These errors can be drastically reduced (by a factor of 7) by optimally adjusting the cutoffs parameters. Applying to a 453-atom dendrimer, the visibly distorted structure is improved substantially (the rms(More)
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