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arxiv: 1801.06108 · v2 · pith:TME46RUOnew · submitted 2018-01-18 · ❄️ cond-mat.mes-hall · cond-mat.mtrl-sci

The universality of electronic friction II: Equivalence of the quantum-classical Liouville equation approach with von Oppen's nonequilibrium Green's function methods out of equilibrium

classification ❄️ cond-mat.mes-hall cond-mat.mtrl-sci
keywords frictionelectronicequivalenceqcleequationequilibriumfunctiongreen
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In a recent publication [W. Dou, G. Miao, and J. E. Subotnik, Phys. Rev. Lett. 119, 046001 (2017)], using the quantum-classical Liouville equation (QCLE), we derived a very general form for the electronic friction felt by a molecule moving near one or many metal surfaces. Moreover, we have already proved the equivalence of the QCLE electronic friction with the Head-Gordon--Tully model as well as a generalized version of von Oppen's nonequilibrium Green's function (NEGF) method at equilibrium [W. Dou and J. E. Subotnik, Phys. Rev. B 96, 104305 (2017)]. In the present paper, we now further prove the equivalence between the QCLE friction and the NEGF friction for the case of multiple metal surfaces and an out-of-equilibrium electronic current. The present results conclude our recent claim that there is only one universal electronic friction tensor arising from the Born-Oppenheimer approximation.

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