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Time history kernel functions for square lattice

机译:方形晶格的时程核函数

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摘要

We propose an exact non-reflecting boundary condition for simulations of a square lattice in finite atomic sub-domain. The boundary condition is based on the series expansion of the single source kernel functions. The time history kernel Laplace transform is first derived in a closed form, where the Fourier transform inversion is performed analytically. An efficient numerical procedure is also developed for the inverse Laplace transform. Differences in the finite boundary condition and the infinite boundary approximation elucidate the cause of the long-lasting difficulty of corner effects. Numerical tests verify accuracy of the proposed approach.
机译:我们提出了一种精确的非反射边界条件,用于模拟有限原子子域中的方形晶格.边界条件基于单源核函数的级数展开。时程核拉普拉斯变换首先以闭合形式推导,其中傅里叶变换反演是以解析方式执行的。该文还为反拉普拉斯变换开发了一种有效的数值程序。有限边界条件和无限边界近似的差异阐明了拐角效应长期困难的原因。数值试验验证了所提方法的准确性。

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