数值原子心轨道简谐振动频率计算中的动网格效应
The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals
摘要：
当使用以原子为中心的积分网格时，网格中属于某个原子的部分也会随着该原子的位移而移动。本文研究了用全电子全势数值原子心轨道作为基组计算简谐振动频率时的动网格效应。我们发现，与一阶导数不同（即，力），移动网格效应对于二阶导数起着重要作用（即，振动频率）。进一步的分析表明，主要是对角力常数项的影响，这可以有效地绕过调用平移对称。我们的方法已被证明在有限（分子）和扩展（周期性）系统。
英文摘要：
When using atom-centered integration grids, the portion of the grid that belongs to a certain atom also moves when this atom is displaced. In the paper, we investigate the moving-grid effect in the calculation of the harmonic vibrational frequencies when using all-electron full-potential numeric atomic-centered orbitals as the basis set. We find that, unlike the first order derivative (i.e., forces), the moving-grid effect plays an essential role for the second order derivatives (i.e., vibrational frequencies). Further analysis reveals that predominantly diagonal force constant terms are affected, which can be bypassed efficiently by invoking translational symmetry. Our approaches have been demonstrated in both finite (molecules) and extended (periodic) systems.
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