相关论文: Thermal boundary resistance predictions with non-e…
Extended Huckel theory (EHT) along with NEGF (Non-equilibrium Green's function formalism) has been used for modeling coherent transport through molecules. Incorporating dephasing has been proposed to theoretically reproduce experimental…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
The ultrafast hole dynamics triggered by the photoexcitation of molecular targets is a highly correlated process even for those systems, like organic molecules, having a weakly correlated ground state. We here provide a unifying framework…
A temperature-dependent approach involving Green-Kubo equilibrium atomic and spin dynamics (GKEASD) is reported to assess phonon and magnon thermal transport processes accounting for phonon-magnon interactions. Using body-center cubic (BCC)…
We argue that, for the recent experiments with imbalanced fermion gases, a temperature difference may occur between the normal (N) and the gapped superfluid (SF) phase. Using the mean-field formalism, we study particle scattering off the…
A theoretical study of the variation of thermodynamic and transport properties of calamitic liquid crystals across the isotropic-nematic phase transition is carried out by calculating the {\it wavenumber (k) and time (t)} dependent…
The impact of boundary scattering on non-diffusive thermal relaxation of a transient grating in thin membranes is rigorously analyzed using the multidimensional phonon Boltzmann equation. The gray Boltzmann simulation results indicate that…
The nonequilibrium dynamics of strongly-correlated fermions in lattice systems have attracted considerable interest in the condensed matter and ultracold atomic-gas communities. While experiments have made remarkable progress in recent…
The use of structurally complex lattice defects, such as functional groups, embedded nanoparticles, and nanopillars, to generate phonon scattering is a popular approach in phonon engineering for thermoelectric applications. However, the…
Using self-consistent calculations based on Non-Equilibrium Green's Function (NEGF) formalism, the origin of negative differential resistance (NDR) in molecular junctions and quantum wires is investigated. Coupling of the molecule to…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
Transport properties of molecular junctions are notoriously expensive to calculate with ab initio methods, primarily due to the semi-infinite electrodes. This has led to the introduction of different approximation schemes for the…
The quantum conductance properties of pyrene molecule and its silicone-doped variant between semi-infinite aluminum nano-chains have been investigated by using the density functional theory (DFT) combined with the non-equilibrium Green…
Recent experiments on imbalanced fermion gases have proved the existence of a sharp interface between a superfluid and a normal phase. We show that, at the lowest experimental temperatures, a temperature difference between N and SF phase…
We discuss the calculation of the carrier mobility in silicon films within the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a new method for the extraction of the carrier mobility that is free from contact…
We establish an approach to compute linear-response functions to elucidate heat waves and non-local thermal transport. The theory is able to describe the response of a system to external heat sources that are nonuniform in space and time.…
A new approximate computational framework is proposed for computing the non-equilibrium charge density in the context of the non-equilibrium Green's function (NEGF) method for quantum mechanical transport problems. The framework consists of…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
This article reviews the application of the non-equilibrium Green's function formalism to the simulation of novel photovoltaic devices utilizing quantum confinement effects in low dimensional absorber structures. It covers well-known…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…