Generalized master equation for a molecular bridge improved by vertex correction to the generalized Kadanoff-Baym Ansatz

0498400 - FZÚ 2019 RIV FR eng J - Journal Article
Kalvová, Anděla - Velický, B. - Špička, Václav
Generalized master equation for a molecular bridge improved by vertex correction to the generalized Kadanoff-Baym Ansatz.
EPL. Roč. 121, č. 6 (2018), s. 1-6, č. článku 67002. ISSN 0295-5075. E-ISSN 1286-4854
Institutional support: RVO:68378271
Keywords : molecular bridge * nonequilibrium Green's function's * vertex correction
OECD category: Condensed matter physics (including formerly solid state physics, supercond.)
Impact factor: 1.886, year: 2018

The equations for the Non-Equilibrium Green’s Functions (NEGF) describing the electron transport through molecular bridges are commonly reduced to a Generalized Master Equation (GME) for the one-electron density matrix using the Generalized Kadanoff-Baym Ansatz (GKBA). This works for weak tunneling and flat tunneling functions combined. For a structure, whose tunneling functions have a complex sd spectral structure, and are moderately strong, we derive an improved GME using a novel “corrected GKBA” incorporating a stationary approximation to the vertex part of the exact reconstruction equations whose free term is the standard GKBA. Numerical tests are successful.
Permanent Link: http://hdl.handle.net/11104/0290777