Local structure analysis in ab initio liquid water
نویسندگان
چکیده
منابع مشابه
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, i...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2015
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2015.1058432