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Numerical evaluation of electron repulsion integrals for pseudoatomicorbitals and their derivatives

机译:伪原子轨道及其衍生物的电子排斥积分的数值评估

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摘要

A numerical method to calculate the four-center electron-repulsion integrals for strictly localized pseudoatomic orbital basis sets has been developed. Compared to the conventional Gaussianexpansion method, this method has an advantage in the ease of combination with 0(N) density functional calculations. Additional mathematical derivations are also presented including theanalytic derivatives of the integrals with respect to atomic positions and spatial damping of theCoulomb interaction due to the screening effect. In the numerical test for a simple molecule, theconvergence up to 10-5 hartree in energy is successfully obtained with a feasible cost ofcomputation.
机译:已经开发了一种计算方法,用于计算严格局域的伪原子轨道基集的四中心电子排斥积分。与传统的高斯展开法相比,该方法具有易于与0(N)密度泛函进行组合的优点。还提出了其他数学推导,包括积分的解析导数关于原子位置和由于屏蔽效应引起的库仑相互作用的空间阻尼。在一个简单分子的数值测试中,以可行的计算成本成功地获得了能量达到10-5 hartree的收敛。

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