密度梯度修正嵌入原子法
Density-gradient-corrected embedded atom method
摘要：
通过对Al的嵌入原子方法（EAM）和第一性原理计算的详细比较，发现EAM在存在较大的电子密度梯度时容易失效。我们将观察到的故障归因于违反了EAM的均匀密度近似（UDA）。为了弥补UDA的不足，我们提出了一个梯度修正的EAM模型，该模型根据交换相关和动能对嵌入函数进行梯度修正。基于“准原子”微扰理论和密度泛函理论，新的嵌入函数捕捉到了UDA中缺少的基本物理，为开发更多可转移的EAM势铺平了道路。以Voter-Chen EAM势为例，证明了梯度修正能显著提高势的可传递性。
英文摘要：
Through detailed comparisons between Embedded Atom Method (EAM) and first-principles calculations for Al, we find that EAM tends to fail when there are large electron density gradients present. We attribute the observed failures to the violation of the uniform density approximation (UDA) underlying EAM. To remedy the insufficiency of UDA, we propose a gradient-corrected EAM model which introduces gradient corrections to the embedding function in terms of exchange-correlation and kinetic energies. Based on the perturbation theory of "quasiatoms" and density functional theory, the new embedding function captures the essential physics missing in UDA, and paves the way for developing more transferable EAM potentials. With Voter-Chen EAM potential as an example, we show that the gradient corrections can significantly improve the transferability of the potential.
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