Related papers: First-principles calculation method for electron t…
Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can play an important role in electron transport. However,…
We study the energy transport between two interacting spin chains which are initially separated, held at different temperatures and subsequently put in contact. We consider the spin-1/2 XXZ model in the gapless regime and exploit its…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
A theoretical understanding of the experimental electronic transport phenomena in gas sensors based on DNA functionalized graphene is presented by quantitatively investigating the time-dependent electronic transport in these devices using…
We present a general method for calculating coherent electronic transport in quantum wires and tunnel junctions. It is based upon a real space high order finite difference representation of the single particle Hamiltonian and wave…
A numerical investigation of grain-boundary (GB) grooving by means of the Level Set (LS) method is carried out. GB grooving is emerging as a key element of electromigration drift in polycrystalline microelectronic interconnects, as…
The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. In this paper we focus on nonlinear electronic transport through a quantum dot…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…
An integrated piecewise thermal equilibrium approach based on the first-principles calculation method has been developed to calculate bias dependent electronic structures and current- and differential conductance-voltage characteristics of…
The electronic transport behaviour of materials determines their suitability for technological applications. We develop an efficient method for calculating carrier scattering rates of solid-state semiconductors and insulators from first…
Simulating infiltration in porous media using Richards' equation remains computationally challenging due to its parabolic structure and nonlinear coefficients. While a wide range of numerical methods for differential equations have been…
We present a set of efficient techniques in first-principles electronic-structure calculations utilizing the real-space finite-difference method. These techniques greatly reduce the overhead for performing integrals that involve…
In this paper, we generalize a high order semi-Lagrangian (SL) discontinuous Galerkin (DG) method for multi-dimensional linear transport equations without operator splitting developed in Cai et al. (J. Sci. Comput. 73: 514-542, 2017) to the…
We model a small quantum dot with a magnetic impurity by the Anderson Hamiltonian with a supplementary exchange interaction term. The transport calculations are performed by means of the Green functions within the equation of motion scheme,…
The non-equilibrium Green's function method combined with density functional theory (NEGF-DFT) provides a rigorous framework for simulating nanoscale electronic transport, but its computational cost scales steeply with system size. Recent…
Quantized conductance from topologically protected edge states is a hallmark of two-dimensional topological phases. In contrast, edge states in one-dimensional (1D) topological systems cannot transmit current across the insulating bulk,…
We study electron transport through a quantum interferometer with side-coupled quantum dots. The interferometer, threaded by a magnetic flux $\phi$, is attached symmetrically to two semi-infinite one-dimensional metallic electrodes. The…
A discrete analysis of the phase and dissipation errors of an explicit, semi-Lagrangian spectral element method is performed. The semi-Lagrangian method advects the Lagrange interpolant according the Lagrangian form of the transport…
We develop a Green's function formalism for spin transport through heterostructures that contain metallic leads and insulating ferromagnets. While this formalism in principle allows for the inclusion of various magnonic interactions, we…
We formulate an efficient scheme to perform Migdal-Eliashberg calculation considering the retardation effect from first principles. While the conventional approach requires a huge number of Matsubara frequencies, we show that the…