0000000000134673
AUTHOR
Y. Garcia
On the role of the nonlocal Hartree-Fock exchange in ab initio quantum transport: Hydrogen in Platinum nanocontacts revisited
We propose a practical way to overcome the ubiquitous problem of the overestimation of the zero-bias and zero-temperature conductance, which is associated to the use of local approximations to the exchange-correlation functional in Density-Functional Theory when applied to quantum transport. This is done through partial substitution of the local exchange term in the functional by the nonlocal Hartree-Fock exchange. As a non-trivial example of this effect we revisit the smallest molecular bridge studied so far: a Hydrogen molecule placed in between Platinum nanocontacts. When applied to this system the value of the conductance diminishes as compared to the local-exchange-only value, which is…
CCDC 134367: Experimental Crystal Structure Determination
Related Article: Y.Garcia, P.Guionneau, G.Bravic, D.Chasseau, J.A.K.Howard, O.Khan, V.Ksenofontov, S.Reiman, P.Gutlich|2000|Eur.J.Inorg.Chem.||1531|doi:10.1002/1099-0682(200007)2000:7<1531::AID-EJIC1531>3.0.CO;2-C
CCDC 162493: Experimental Crystal Structure Determination
Related Article: M.B.Bushuev, A.V.Virovets, Y.Garcia, C.Gieck, L.A.Sheludyakova, V.N.Ikorskii, W.Tremel, P.Gutlich, L.G.Lavrenova|2002|Polyhedron|21|797|doi:10.1016/S0277-5387(02)00844-6
CCDC 159367: Experimental Crystal Structure Determination
Related Article: P.J.van Koningsbruggen, Y.Garcia, H.Kooijman, A.L.Spek, J.G.Haasnoot, O.Kahn, J.Linares, E.Codjovi, F.Varret|2001|J.Chem.Soc.,Dalton Trans.||466|doi:10.1039/b008073j
CCDC 145000: Experimental Crystal Structure Determination
Related Article: P.J.van Koningsbruggen, Y.Garcia, O.Kahn, L.Fournes, H.Kooijman, A.L.Spek, J.G.Haasnoot, J.Moscovici, K.Provost, A.Michalowicz, F.Renz, P.Gutlich|2000|Inorg.Chem.|39|1891|doi:10.1021/ic991118n
CCDC 145001: Experimental Crystal Structure Determination
Related Article: P.J.van Koningsbruggen, Y.Garcia, O.Kahn, L.Fournes, H.Kooijman, A.L.Spek, J.G.Haasnoot, J.Moscovici, K.Provost, A.Michalowicz, F.Renz, P.Gutlich|2000|Inorg.Chem.|39|1891|doi:10.1021/ic991118n
CCDC 134366: Experimental Crystal Structure Determination
Related Article: Y.Garcia, P.Guionneau, G.Bravic, D.Chasseau, J.A.K.Howard, O.Khan, V.Ksenofontov, S.Reiman, P.Gutlich|2000|Eur.J.Inorg.Chem.||1531|doi:10.1002/1099-0682(200007)2000:7<1531::AID-EJIC1531>3.0.CO;2-C
CCDC 162444: Experimental Crystal Structure Determination
Related Article: M.B.Bushuev, A.V.Virovets, Y.Garcia, C.Gieck, L.A.Sheludyakova, V.N.Ikorskii, W.Tremel, P.Gutlich, L.G.Lavrenova|2002|Polyhedron|21|797|doi:10.1016/S0277-5387(02)00844-6
CCDC 161006: Experimental Crystal Structure Determination
Related Article: P.J.van Koningsbruggen, Y.Garcia, G.Bravic, D.Chasseau, O.Kahn|2001|Inorg.Chim.Acta|326|101|doi:10.1016/S0020-1693(01)00645-4
CCDC 180978: Experimental Crystal Structure Determination
Related Article: Y.Garcia, J.Moscovici, A.Michalowicz, V.Ksenofontov, G.Levchenko, G.Bravic, D.Chasseau, P.Gutlich|2002|Chem.-Eur.J.|8|4992|doi:10.1002/1521-3765(20021104)8:21<4992::AID-CHEM4992>3.0.CO;2-8