金属体系中$\mathcal{O}(N)$密度泛函理论计算的近视现象：以铝为例
On nearsightedness in metallic systems for $\mathcal{O}(N)$ Density Functional Theory calculations: A case study on Aluminum
摘要：
我们调查的地方，在铝的电子相互作用作为涂抹/电子温度的$\mathcal{O}(N)$密度泛函理论计算的背景下的功能。具体来说，我们确定的收敛能量和原子力与截断区域的大小涂抹的$0.001-0.15$哈。我们发现指数收敛伴随着一个率，增加次线性与涂抹，与截断区域大小的$48-64$玻尔需要实现化学精度为典型的涂抹值$0.001-0.01$哈。对于大于$\mathcal{O}(1000)$原子的系统，这转化为$\mathcal{O}(N)$缩放。
英文摘要：
We investigate the locality of electronic interactions in aluminum as a function of smearing/electronic temperature in the context of $\mathcal{O}(N)$ Density Functional Theory calculations. Specifically, we determine the convergence in energy and atomic forces with truncation region size for smearing of $0.001-0.15$ Ha. We find exponential convergence accompanied by a rate that increases sub-linearly with smearing, with truncation region sizes of $48-64$ Bohr required to achieve chemical accuracy for typical smearing values of $0.001-0.01$ Ha. This translates to $\mathcal{O}(N)$ scaling for systems larger than $\mathcal{O}(1000)$ atoms.
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