000224419 001__ 224419
000224419 005__ 20190317000616.0
000224419 0247_ $$2doi$$a10.1103/PhysRevLett.117.186401
000224419 022__ $$a0031-9007
000224419 02470 $$2ISI$$a000390224200007
000224419 037__ $$aARTICLE
000224419 245__ $$aAb initio Electronic Structure of Liquid Water
000224419 260__ $$bAmerican Physical Society$$c2016$$aCollege Pk
000224419 269__ $$a2016
000224419 300__ $$a6
000224419 336__ $$aJournal Articles
000224419 520__ $$aSelf-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.
000224419 700__ $$0245338$$g209412$$aChen, Wei
000224419 700__ $$0248704$$g253870$$aAmbrosio, Francesco
000224419 700__ $$0245997$$g218918$$aMiceli, Giacomo
000224419 700__ $$0241891$$g109250$$aPasquarello, Alfredo
000224419 773__ $$j117$$tPhysical Review Letters$$q186401
000224419 8564_ $$uhttps://infoscience.epfl.ch/record/224419/files/PhysRevLett.117.186401.pdf$$zn/a$$s450044$$yn/a
000224419 909C0 $$xU10186$$0252232$$pCSEA
000224419 909CO $$ooai:infoscience.tind.io:224419$$qGLOBAL_SET$$pSB$$particle
000224419 917Z8 $$x209412
000224419 917Z8 $$x109250
000224419 937__ $$aEPFL-ARTICLE-224419
000224419 973__ $$rREVIEWED$$sPUBLISHED$$aEPFL
000224419 980__ $$aARTICLE