Genre
Journal ArticleDate
2017-09-11Author
Sun, ZChen, M
Zheng, L
Wang, J
Santra, B
Shen, H
Xu, L
Kang, W
Klein, ML
Wu, X
Permanent link to this record
http://hdl.handle.net/20.500.12613/5678
Metadata
Show full item recordDOI
10.1103/PhysRevB.96.104202Abstract
© 2017 American Physical Society. Oxygen K-edge x-ray absorption spectra of liquid water are computed based on configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One the one hand, the molecular structures of liquid water are accurately predicted by including both van der Waals interactions and a 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 of W. Kang and M. S. Hybertsen [Phys. Rev. B 82, 195108 (2010)PRBMDO1098-012110.1103/PhysRevB.82.195108]. 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.Citation to related work
American Physical Society (APS)Has part
Physical Review BADA compliance
For Americans with Disabilities Act (ADA) accommodation, including help with reading this content, please contact scholarshare@temple.eduae974a485f413a2113503eed53cd6c53
http://dx.doi.org/10.34944/dspace/5660