X-ray absorption of liquid water by advanced ab initio methods
X-ray absorption of liquid water by advanced ab initio methods
复制标题
通过先进的从头计算方法对液态水进行 X 射线吸收
DOI：
10.1103/physrevb.96.104202
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发表时间：
2017
影响因子：
3.7
通讯作者：
Xifan Wu
中科院分区：
文献类型：
--
作者：
Zhaoru Sun;Mohan Chen;Lixin Zheng;Jianping Wang;B. Santra;Huaze Shen;Limei Xu;W. Kang;M. Klein;Xifan Wu
基于先进的从头算分子动力学模拟的构型，以及GW方法的电子激发理论，计算了液态水的氧K边X射线吸收光谱。一方面，通过引入货车范德华相互作用和杂化泛函（PBE 0），准确地预测了液态水的分子结构。另一方面，对电子激发的动态屏蔽效应由Kang和Hybertsen最近开发的增强静态库仑空穴和屏蔽交换近似描述[B 82，195108（2010）]。得到的液态水的光谱是在更好的定量协议与实验光谱由于软化的氢键和轻微加宽的光谱源自更好的屏蔽模型。
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular structures of liquid water are accurately predicted by including both van der Waals interactions and hybrid functional (PBE0). On the other hand, the dynamic screening effects on electron excitation are approximately described by the recently developed enhanced static Coulomb hole and screened exchange approximation by Kang and Hybertsen [Phys. Rev. B 82, 195108 (2010)]. The resulting spectra of liquid water are in better quantitative agreement with the experimental spectra due to the softened hydrogen bonds and the slightly broadened spectra originating from the better screening model.