Atoms-in-molecules analysis for planewave DFT calculations -: A numerical approach on a successively interpolated charge density grid
Atoms-in-molecules analysis for planewave DFT calculations -: A numerical approach on a successively interpolated charge density grid
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DOI：
10.1002/jcc.20889
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发表时间：
2008-06-01
影响因子：
3
通讯作者：
Kluener, Thorsten
中科院分区：
文献类型：
--
作者：
Yim, Wai-Leung;Kluener, Thorsten
在电子结构计算中，我们采用了连续电荷插值法和Ridders微分法，得到了精确的电荷密度及其高阶导数。这使我们能够搜索键临界点，使用任意的电荷密度网格。我们应用平面波DFT代码，VASP，产生选定的基准分子的电荷密度。键临界点的性质是在良好的协议与互补实现所获得的。我们通过使用Gaussian 03程序包和用于分析AIMPAC程序包提供的电荷密度的各种工具进行电子结构计算来验证我们的GRID实现。特别是，我们仔细研究了有效的核心潜力的位置上的键临界点的影响，特别是对于一个短的化学键，这是至关重要的，在目前的赝势为基础的平面波DFT计算。我们希望我们的通用实现不仅对分子中的化学键合分析有用，而且特别是对包括周期性边界条件在内的扩展系统提供微观理解。(C)2008 Wiley Periodicals，Inc.
We used a successive charge interpolation scheme and Ridders, method for differentiation, to acquire accurate charge densities and their higher derivatives in electronic structure calculations. This enables us to search bond critical points using arbitrary charge density grids. We applied the planewave-DFT code, VASP, to generate the charge density of selected benchmark molecules. The properties of bond critical points are in good agreement with those obtained by complementary implementations. We validated our GRID implementation by performing electronic structure calculations using the Gaussian 03 program package and various tools for analysis of the charge density provided by the AIMPAC package. In particular, we carefully investigate the influence of effective core potentials on the location of bond critical points, especially for a short chemical bond, which is crucial in the present pseudopotential-based planewave DFT calculations. We expect our generic implementation will not only be useful for the analysis of chemical bonding in molecules, but will particularly provide a microscopic understanding of extended systems including periodic boundary conditions. (C) 2008 Wiley Periodicals, Inc.