Spline Approximation of Effective Potentials under Periodic Boundary Conditions
Spline Approximation of Effective Potentials under Periodic Boundary Conditions
复制标题
周期性边界条件下有效势的样条逼近
DOI：
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发表时间：
1994
期刊：
影响因子：
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通讯作者：
S. Hamaguchi
中科院分区：
文献类型：
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作者：
R. Farouki;S. Hamaguchi
使用样条函数近似的“有效”粒子间的潜力，考虑到所有的图像粒子在边界条件蒙特卡罗或分子动力学模拟的结果。这种近似本质上是非常“平滑”的，易于构造，相对便宜的评估，并可以提供高度的准确性。因此，由长程相互作用控制的系统的渐近性质可以用相对较小的粒子数来确定。一些实施问题进行了详细讨论，包括选择的结束条件，经济存储的样条系数，转换为B-样条的形式，和有效的评估程序。应用于通过分子动力学模拟的汤川系统的熔融温度Tm定位的问题，我们观察到的Tm值是几乎独立的粒子数N，如果对潜在的包括样条校正项和N？250，而只使用“最小图像”的方法给出Tm值，系统地减少，并达到渐近值只为N？5000.
The use of spline functions to approximate the "effective" interparticle potentials that result from taking into account all image particles in periodic-boundary-condition Monte Carlo or molecular dynamics simulations is described. Such approximations are intrinsically very "smooth," easy to construct, relatively inexpensive to evaluate and can provide a high degree of accuracy. The asymptotic properties of systems governed by long-range interactions may thus be determined using relatively small particle numbers. A number of implementation issues are discussed in detail, including the choice of end conditions, economical storage of the spline coefficients, conversion to B-spline form, and efficient evaluation procedures. Applied to the problem of locating the melting temperature Tm of a Yukawa system by means of molecular dynamics simulations, we observe values for Tm that are virtually independent of the particle number N if the pair potential includes the spline correction term and N ? 250, whereas using only the "minimum image" method gives Tm values that systematically decrease and attain the asymptotic value only for N ? 5000.