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A broadened classical master equation approach for treating electron-nuclear coupling in non-equilibrium transport.
J Chem Phys ; 148(10): 102317, 2018 Mar 14.
Artigo em Inglês | MEDLINE | ID: mdl-29544278
We extend the broadened classical master equation (bCME) approach [W. Dou and J. E. Subotnik, J. Chem. Phys. 144, 024116 (2016)] to the case of two electrodes, such that we may now calculate non-equilibrium transport properties when molecules come near metal surfaces and there is both strong electron-nuclear and strong metal-molecule coupling. By comparing against a numerically exact solution, we show that the bCME usually works very well, provided that the temperature is high enough that a classical treatment of nuclear motion is valid. Finally, in the low temperature (quantum) regime, we suggest a means to incorporate broadening effects in the quantum master equation (QME). This bQME works well for fairly low temperatures.





Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Chem Phys Ano de publicação: 2018 Tipo de documento: Artigo País de afiliação: Estados Unidos