Improved grid-based algorithm for Bader charge allocation
Improved grid-based algorithm for Bader charge allocation
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DOI：
10.1002/jcc.20575
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发表时间：
2007-04-15
影响因子：
3
通讯作者：
Henkelman, Graeme
中科院分区：
文献类型：
--
作者：
Sanville, Edward;Kenny, Steven D.;Henkelman, Graeme
Henkelman等人的基于网格的算法的改进。为了计算不良体积，提出了更准确地计算分子原子理论所预测的原子特性。改进的算法所需的CPU时间与系统中的原子间表面数量线性缩放。新算法纠正了由原始方法计算的真实表面的系统偏差，也不需要明确表示原子间表面，从而导致了更强大的方法在系统中原子之间分配电荷密度。给出了该方法在某些小型系统中的应用，并进一步证明了如何使用该方法来定义从头算计算中每个原子的能量。 （c）2007年Wiley期刊公司
An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales linearly with the number of interatomic surfaces in the system. The new algorithm corrects systematic deviations from the true Bader surface, calculated by the original method and also does not require explicit representation of the interatomic surfaces, resulting in a more robust method of partitioning charge density among atoms in the system. Applications of the method to some small systems are given and it is further demonstrated how the method can be used to define an energy per atom in ab initio calculations. (C) 2007 Wiley Periodicals, Inc.