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research article

Ab initio Electronic Structure of Liquid Water

Chen, Wei  
•
Ambrosio, Francesco  
•
Miceli, Giacomo  
Show more
2016
Physical Review Letters

Self-consistent GW calculations with efficient vertex corrections are employed to determine the electronic structure of liquid water. Nuclear quantum effects are taken into account through ab initio path-integral molecular dynamics simulations. We reveal a sizable band-gap renormalization of up to 0.7 eV due to hydrogen-bond quantum fluctuations. Our calculations lead to a band gap of 8.9 eV, in accord with the experimental estimate. We further resolve the ambiguities in the band-edge positions of liquid water. The valence-band maximum and the conduction-band minimum are found at −9.4 and −0.5 eV with respect to the vacuum level, respectively.

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Type
research article
DOI
10.1103/PhysRevLett.117.186401
Web of Science ID

WOS:000390224200007

Author(s)
Chen, Wei  
Ambrosio, Francesco  
Miceli, Giacomo  
Pasquarello, Alfredo  
Date Issued

2016

Publisher

American Physical Society

Published in
Physical Review Letters
Volume

117

Article Number

186401

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
CSEA  
Available on Infoscience
January 15, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/132898
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