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[交流] 校正扩散系数及传递扩散系数

我现在在做扩散方面的计算,用的是DLPOLY,文献中提到了三个扩散系数:自扩散系数(self-diffusivity),校正扩散系数(corrected diffusivity)及传递扩散系数(transport diffusivity)。对于自扩散系数,求均方位移MSD可以拟合得到,后两个系数如何求取?从公式上来看,自扩散和校正扩散系数计算很相似,请问谁能否给出求校正扩散系数的fortran代码?谢了。
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