Chen, WeiAmbrosio, FrancescoMiceli, GiacomoPasquarello, Alfredo2017-01-152017-01-152017-01-15201610.1103/PhysRevLett.117.186401https://infoscience.epfl.ch/handle/20.500.14299/132898WOS:000390224200007Self-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.text::journal::journal article::research article