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标题: The local charge density (CD) in the z-direction [打印本页]

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Author: 不取俗名    时间: 2016-9-20 17:15
标题: The local charge density (CD) in the z-direction
在学习了老师的帖子后，3D和2D的电子密度差图都能很容易的做出来，哪怕后来到了VASP方面的应用，原理也都是一样的，最近看到了一个用平面曲线图表示的电子密度波动图（？不知道怎么翻译），横坐标为电子密度，纵坐标为Z轴高度，原文为http://pubs.rsc.org/en/content/articlehtml/2014/cp/c4cp01762e

The local charge density difference is given asfollows In eqn (2) ρdiff(z) is the plane (x, y)averaged charge density (CD) difference in the z-direction and ρS–P(z), ρS(z), ρP(z) are the plane averagedcharge densities for the optimized substrate–porphyrin complex, substrate andporphyrin monolayer respectively.
                                                             ρdiff(z) =ρS–P(z) - ρS(z) - ρP(z)    （2）
图片附在帖子中

With GGA-PBE functional, the plane (xy) averaged charge redistributionin CoOEP/Au(111) interface (Fig. 3, left) plotted as a function of distancealong z-direction of interface unit cell show that, charge density differencefluctuates from nearly zero at 5th layer (from bottom) of gold slab to +veregion on the 6th layer followed by significant –ve shift in between the CoOEP moleculeand the top of Au(111) slab.

我的问题是，如何实现这样的平面曲线图，电子密度的数据应当从VASP的什么文件中读出，谢谢大家

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