Ab initio Electronic Structure of Liquid Water

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.


Published in:
Physical Review Letters, 117, 186401
Year:
2016
Publisher:
College Pk, American Physical Society
ISSN:
0031-9007
Laboratories:




 Record created 2017-01-15, last modified 2018-09-13

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