We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic structure into a nonequilibrium Green's function theory framework. We use an equilibrium non-self-consistent G(0)W(0) self-energy considering both full non-Hermiticity and dynamical effects. The method is applied to a real system, a gold monoatomic chain. With respect to DFT results, the conductance profile is modified and reduced by the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristics appear to be in agreement with experimental results.
Ab initio GW electron-electron interaction effects in quantum transport
2007
Abstract
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a physical quasiparticle electronic structure into a nonequilibrium Green's function theory framework. We use an equilibrium non-self-consistent G(0)W(0) self-energy considering both full non-Hermiticity and dynamical effects. The method is applied to a real system, a gold monoatomic chain. With respect to DFT results, the conductance profile is modified and reduced by the introduction of diffusion and loss-of-coherence effects. The linear response conductance characteristics appear to be in agreement with experimental results.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
