Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations
Error Estimates of Some Numerical Atomic Orbitals in Molecular Simulations
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DOI：
10.4208/cicp.170414.231214a
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发表时间：
2015-07
影响因子：
3.7
通讯作者：
Huajie Chen;R. Schneider
中科院分区：
文献类型：
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作者：
Huajie Chen;R. Schneider
.数值原子轨道作为基组已成功地应用于分子模拟中，它提供了对电子态的自然、物理描述，适合于基于严格定域性质的O（N）计算。本文分别采用多项式型和限制型类氢径向基函数对几种简化的艾德原子轨道进行了数值分析。我们给出了一些先验误差估计，以理解为什么数值原子轨道在电子结构计算中是计算有效的。
. Numerical atomic orbitals have been successfully used in molecular simulations as a basis set, which provides a nature, physical description of the electronic states and is suitable for O ( N ) calculations based on the strictly localized property. This paper presents a numerical analysis for some simplified atomic orbitals, with polynomial-type and confined Hydrogen-like radial basis functions respectively. We give some a priori error estimates to understand why numerical atomic orbitals are computationally efficient in electronic structure calculations.