Ab initio Electronic Structure of Liquid Water

Wei Chen, Francesco Ambrosio, Giacomo Miceli, and Alfredo Pasquarello
Phys. Rev. Lett. 117, 186401 – Published 24 October 2016
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Abstract

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 0.5eV with respect to the vacuum level, respectively.

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  • Received 15 December 2015

DOI:https://doi.org/10.1103/PhysRevLett.117.186401

© 2016 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
  1. Physical Systems
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Wei Chen*, Francesco Ambrosio, Giacomo Miceli, and Alfredo Pasquarello

  • Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland

  • *wei.chen@epfl.ch

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Issue

Vol. 117, Iss. 18 — 28 October 2016

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