X-ray absorption of liquid water by advanced ab initio methods

  title={X-ray absorption of liquid water by advanced ab initio methods},
  author={Zhaoru Sun and Mohan Chen and Lixin Zheng and Jianping Wang and Biswajit Santra and Huaze Shen and Limei Xu and Wei Kang and Michael L. Klein and Xifan Wu},
  journal={Physical Review B},
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… 

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