Related papers: A non-equilibrium quantum transport framework for …
We present improvements of a recently introduced numerical method [Arrigoni etal, Phys. Rev. Lett. 110, 086403 (2013)] to compute steady state properties of strongly correlated electronic systems out of equilibrium. The method can be…
Transport properties of strongly correlated quantum systems are of central interest in condensed matter, ultracold atoms and in dense plasmas. There, the proper treatment of strong correlations poses a great challenge to theory. Here, we…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Thermal transport in low-dimensional semiconductors is crucial for advancing thermal management in nanoelectronics, quantum devices, and thermoelectric devices. Recent molecular dynamics (MD) studies have identified a nonmonotonic…
Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…
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 derive the transport properties of a quantum dot subject to a source-drain bias voltage at zero temperature and magnetic field. Using the Scattering Bethe Anstaz, a generalization of the traditional Thermodynamic Bethe Ansatz to open…
We study dynamic nonequilibrium electron charging phenomena in ballistic molecular devices at room temperature that compromise their response to bias and whose nature is evidently distinguishable from static Schottky-type potential…
The extraordinary quantum properties of nonequilibrium systems governed by dissipative dynamics have become a focal point in contemporary scientific inquiry. The Nonequilibrium Green's Functions (NEGF) theory provides a versatile method for…
We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by…
Orbital-free density functional theory (OF-DFT) for real-space systems has historically depended on Lagrange optimization techniques, primarily due to the inability of previously proposed electron density approaches to ensure the…
We present a theoretical study of time-dependent transport via a quantum shuttle within the non-equilibrium Green's function technique. An arbitrary voltage is applied to the tunnel junction and electrons in the leads are considered to be…
This review is devoted to the different techniques that have been developed to compute the phase-coherent transport properties of quantum nanoelectronic systems connected to electrodes. Beside a review of the different algorithms proposed…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
Inelastic effects in electron transport through nano-sized devices are addressed with a method based on nonequilibrium Green's functions (NEGF) and perturbation theory to infinite order in the electron-vibration coupling. We discuss the…
Solid-state spin defects are attractive candidates for developing quantum sensors and simulators. The spin and charge degrees of freedom in large defect ensembles are a promising platform to explore complex many-body dynamics and the…
We present, here, advanced DFT-NEGF techniques that we have implemented in our ATOmistic MOdelling Solver, ATOMOS, to explore transport in novel materials and devices and in particular in van-der-Waals heterojunction transistors. We…
In this paper, we show that a nonequilibrium steady state (NESS) exists at late times in open quantum systems with weak nonlinearity by following its nonequilibrium dynamics with a perturbative analysis. Here we consider an oscillator chain…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
With the organic compound $\kappa$-(BEDT-TTF)$_2$-Cu$_2$(CN)$_3$ in mind, we consider a spin liquid system where a spinon Fermi surface is coupled to a U(1) gauge field. Using the non-equilibrium Green's function formalism, we derive the…