Water molecule by the self-consistent atomic deformation method
Water molecule by the self-consistent atomic deformation method
复制标题
自洽原子形变法测定水分子
DOI：
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发表时间：
2003
期刊：
影响因子：
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通讯作者：
M. Pederson
中科院分区：
文献类型：
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作者：
M. Ossowski;L. L. Boyer;M. Mehl;M. Pederson
我们提出了一种密度泛函方法，将原子系统的电荷密度表示为局域类原子密度的总和，这些局域类原子密度源自从总能量表达式变分定义的势，其中包括重叠密度的贡献。介绍了一种系统地增加类原子密度的变分自由度的方法，并针对水分子进行了测试。对于水分子，我们的方法导致在足够小的键长下实现完全的电荷转移，并在大的键长下反转电荷转移。在完全电荷转移的情况下，重叠贡献为零，从而可以与传统的 Kohn-Sham 方法进行直接比较。
We present a density functional method which expresses the charge density of a system of atoms as a sum over localized atomiclike densities derived from potentials defined variationally from the total energy expression, which includes contributions from overlapping densities, An approach for systematically increasing the variational freedom of the atomiclike densities is introduced and tested for the water molecule. For the water molecule our method results in complete charge transfer for sufficiently small bond lengths and reverses the charge transfer at large bond lengths. In case of complete charge transfer the overlap contributions are zero, allowing a direct comparison with the traditional Kohn-Sham approach.