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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

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In a recent publication [W. Dou, G. Miao, and J. E. Subotnik, Phys. Rev. Lett. \textbf{119}, 046001 (2017)], using the quantum-classical Liouville equation (QCLE), we derived a very general form… Click to show full abstract

In a recent publication [W. Dou, G. Miao, and J. E. Subotnik, Phys. Rev. Lett. \textbf{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 \textit{at equilibrium} [W. Dou and J. E. Subotnik, Phys. Rev. B \textbf{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 \textit{universal} electronic friction tensor arising from the Born-Oppenheimer approximation.

Keywords: liouville equation; equivalence; friction; quantum classical; electronic friction; classical liouville

Journal Title: Physical Review B
Year Published: 2018

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