Related papers: First-principles calculation method for electron t…
By employing a real-space formulation of the Kubo-Greenwood equation based on a Green's function embedding technique combined with the fully relativistic spin-polarized Korringa-Kohn-Rostoker method a detailed investigation of the…
We develop a new approach to electron transport in mesoscopic systems by using a particular single-particle basis. Although this basis generates redundant many-particle amplitudes, it greatly simplifies the treatment. By using our method…
We report the inclusion of electron-electron correlation in the calculation of transport properties within an ab initio scheme. A key step is the reformulation of Landauer's approach in terms of an effective transmittance for the…
We show that the central finite difference formula for the first and the second derivative of a function can be derived, in the context of quantum mechanics, as matrix elements of the momentum and kinetic energy operators using, as a basis…
A two miniband model for electron transport in semiconductor superlattices that includes scattering and interminiband tunnelling is proposed. The model is formulated in terms of Wigner functions in a basis spanned by Pauli matrices,…
We develop a method for the calculation of ballistic transport from first principles. The multiple scattering screened Korringa-Kohn-Rostoker (KKR) method is combined with a Green's function formulation of the Landauer approach for the…
Theories describing electrical transport in semiconductor superlattices can essentially be divided in three disjoint categories: i) transport in a miniband; ii) hopping between Wannier-Stark ladders; and iii) sequential tunneling. We…
We consider the electron transport properties through fully interacting nanoscale junctions beyond the linear-response regime. We calculate the current flowing through an interacting region connected to two interacting leads, with…
The radiative transfer equation is a fundamental equation in transport theory and applications, which is a 5-dimensional PDE in the stationary one-velocity case, leading to great difficulties in numerical simulation. To tackle this…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
We introduce a computational framework for first-principles density matrix transport within the Wigner function formalism to predict transport of quantum-mechanical degrees of freedom such as spin over long time and length scales. This…
Scattering theory is employed to derive a Landauer-type formula for the spin and the charge currents, through a finite region where spin-orbit interactions are effective. It is shown that the transmission matrix yields the spatial direction…
Directly computing mass transport coefficients in stochastic models requires integrating over time the equilibrium correlations between atomic displacements. Here, we show how to accelerate the computations via \green{correlation splitting…
We have developed an efficient computational scheme utilizing the real-space finite-difference formalism and the projector augmented-wave (PAW) method to perform precise first-principles electronic-structure simulations based on the density…
Quantum-confined semiconductor structures are the cornerstone of modern-day electronics. Spatial confinement in these structures leads to formation of discrete low-dimensional subbands. At room temperature, carriers transfer among different…
We present a simple and efficient approximation to the electron-phonon scattering rate suitable for high-throughput screening of candidate materials for thermoelectric devices, based on electronic transport. The method is applied to…
We present a comprehensive first-principles study of the ballistic transport properties of low dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in presence of defects. A novel approach is introduced…
A local-orbital based ab initio approach to obtain the Green function for large heterogeneous systems is developed. First a Green function formalism is introduced based on exact diagonalization. Then the self energy is constructed from an…
This article devises a new numerical method for first-order transport problems by using the primal-dual weak Galerkin (PD-WG) finite element method recently developed in scientific computing. The PD-WG method is based on a variational…
We investigate the nonstationary electronic transport in noninteracting nanostructures driven by a finite bias and time-dependent signals applied at their contacts to the leads. The systems are modelled by a tight-binding Hamiltonian and…