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

被引:25
作者
Dou, Wenjie [1 ]
Subotnik, Joseph E. [1 ]
机构
[1] Univ Penn, Dept Chem, Philadelphia, PA 19104 USA
关键词
MOLECULAR JUNCTIONS; METAL-SURFACES; EXCITATION; DYNAMICS; SCATTERING; NO; DESORPTION; MECHANISM; CO;
D O I
10.1103/PhysRevB.97.064303
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
In a recent publication [W. Dou et al., 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 without electron-electron interactions. The present results reinforce our recent claim that there is only one universal electronic friction tensor arising from the Born-Oppenheimer approximation.
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页数:8
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