用局域静电格点算法计算非均匀介质中的库仑相互作用
Computing Coulomb Interaction in Inhomogeneous Dielectric Media via a Local Electrostatics Lattice Algorithm
摘要：
将Maggs提出的计算静电相互作用的局部方法和Pasichnyk提出的适用于分子动力学模拟的方法推广到介电背景介质不均匀的情况。此外，我们纠正了一个问题的原算法有关的正确处理的全球偶极矩，提供了一个误差估计的算法的准确性，并建议一个不同形式的治疗的自能问题。我们的实现是高度可扩展的许多核心，我们已经验证和比较其性能对理论预测和模拟数据获得的其他算法方法。
英文摘要：
The local approach to computing electrostatic interactions proposed by Maggs and adapted by Pasichnyk for molecular dynamics simulations is extended to situations where the dielectric background medium is inhomogeneous. We furthermore correct a problem of the original algorithm related to the correct treatment of the global dipole moment, provide an error estimate for the accuracy of the algorithm, and suggest a different form of the treatment of the self-energy problem. Our implementation is highly scalable on many cores, and we have validated and compared its performance against theoretical predictions and simulation data obtained by other algorithmic approaches.
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