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update ewald
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jerksnapcrackle committed Nov 10, 2024
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Expand Up @@ -50,9 +50,11 @@ $$\begin{align}
其中$G(\vec{z})$定义为

$$
G(\vec{z})=\frac{\alpha ^ 3}{\pi ^ {\frac{3}{2}}} e^{-\alpha^2 r^2} \tag{5}
G(\vec{z})=\frac{\alpha ^ 3}{\pi ^ {\frac{3}{2}}} e^{-\alpha^2 r^2} \tag{5} \\
\alpha = \frac{1}{\sqrt{2} \sigma}
$$

$\sigma$为正态分布的标准差,控制着收敛速度。
$\rho_j^s$对应的是短程作用(实空间快速衰减),$\rho_j^l$对应的是长程作用(倒空间快速衰减)。
<br>
接着来计算这两个假想的电荷密度所产生的电势,首先处理长程作用产生的电势。电荷密度和电势通过泊松方程相关联:
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