Related papers: Quantum Transport with Spin Orbit Coupling: New De…
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy…
Based on the nonequilibrium Green's function (NEGF), we develop a quantum nonlinear theory to study time-dependent ac transport properties in the low frequency and nonlinear bias voltage regimes. By expanding NEGF in terms of time to the…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
Based on Keldysh's nonequilibrium Green function method, the spin-dependent transport properties in a ferromagnet-quantum dot (QD)-ferromagnet coupled system are investigated. It is shown the spin current shows quite different…
Stationary electric transport in semiconductor nanostructures is studied by the method of nonequilibrium Green functions. In the case of sequential tunneling the results are compared with density matrix theory, providing almost identical…
We review some recent results from the mathematical theory of transport of charge and spin in gapped crystalline quantum systems. The emphasis will be in transport coefficients like conductivities and conductances. As for the former, those…
We apply the Wigner function formalism to derive drift-diffusion transport equations for spin-polarized electrons in a III-V semiconductor single quantum well. Electron spin dynamics is controlled by the linear in momentum spin-orbit…
The theoretical investigation of charge (and spin) transport at nanometer length scales requires the use of advanced and powerful techniques able to deal with the dynamical properties of the relevant physical systems, to explicitly include…
Edge-functionalized Transition Metal dichalcogenide nanoribbons of the zigzag type (zTMDCNRs) are explored in terms of their spin transmission properties. Specifically, systems of the type 5-zWXYNR + nA (X, Y = S, Se; n = 0, 1, 2; A = H, B,…
We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…
A first principle theory of charge transport in spatially inhomogeneous quantum systems composed of any finite number of particles and subject to weak electro-magnetic fields is developed. Simple analytical expressions for the linear…
The subject of this study is spin transport through a molecular orbital connected to two leads, and coupled via exchange interaction with a precessing anisotropic molecular spin in a constant magnetic field. The inelastic spin-flip…
We consider a projection operator approach to the non-equilbrium Green function equation-of-motion (PO-NEGF EOM) method. The technique resolves problems of arbitrariness in truncation of an infinite chain of EOMs, and prevents violation of…
We report the investigation of full-counting statistics (FCS) of transferred charge and spin in the transient regime where the connection between central scattering region (quantum dot) and leads are turned on at $t=0$. A general…
The nonequilibrium Green's function (NEGF) method is often used to predict transport in atomistically resolved nanodevices and yields an immense numerical load when inelastic scattering on phonons is included. To ease this load, this work…
Quantum dots are versatile systems for exploring quantum transport, electron correlations, and many-body phenomena such as the Kondo effect. While equilibrium properties are well understood through methods like the numerical renormalization…
Electronic structure and transport characteristics of coupled CdS and ZnSe quantum dots are studied using density functional theory and non equilibrium Greens function method respectively. Our investigations show that in these novel coupled…
In this work, we use a combination of first-principles calculations under the density functional theory framework and heat transport simulations using the atomistic Green's function (AGF) method to quantitatively predict the contribution of…
Current-spin density functional theory (CSDFT) provides a framework to describe interacting many-electron systems in a magnetic field which couples to both spin- and orbital-degrees of freedom. Unlike in usual (spin-) density functional…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…