Related papers: First-principles calculation method for electron t…
Semi-Lagrangian (SL) schemes are highly efficient for simulating transport equations and are widely used across various applications. Despite their success, designing genuinely multi-dimensional and conservative SL schemes remains a…
We propose an efficient procedure to obtain Green's functions by combining the shifted conjugate orthogonal conjugate gradient (shifted COCG) method with the nonequilibrium Green's function (NEGF) method based on a real-space…
In weakly interacting organic semiconductors, static and dynamic disorder often have an important impact on transport properties. Describing charge transport in these systems requires an approach that correctly takes structural and…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
Nanoscale optoelectronics and molecular-electronics systems operate with current injection and nonequilibrium tunneling, phenomena that challenge consistent descriptions of the steady-state transport. The current affects the…
A fourth-order Schr\"{o}dinger equation for the description of charge transport in semiconductors in the ballistic regime is proposed with the inclusion of non-parabolic effects in the dispersion relation in order to go beyond the simple…
We combine the linearized Boltzmann Transport Equation (LBTE) and quantum transport by means of the Non-equilibrium Green's Functions (NEGF) to simulate single-layer MoS2 and WS2 ultra-scaled transistors with carrier mobilities extracted…
We present an explicit second order staggered finite difference (FD) discretization scheme for forward simulation of natural gas transport in pipeline networks. By construction, this discretization approach guarantees that the conservation…
We describe a first-principles method for calculating electronic structure, vibrational modes and frequencies, electron-phonon couplings, and inelastic electron transport properties of an atomic-scale device bridging two metallic contacts…
We have modeled transport properties of nanostructures using the Green's function method within the framework of the density-functional theory. The scheme is computationally demanding so that numerical methods have to be chosen carefully. A…
We consider electron transport in a model of a spinless superconductor described by a Kitaev type lattice Hamiltonian where the electron interactions are modelled through a superconducting pairing term. The superconductor is sandwiched…
We propose and apply the finite-element discrete variable representation to express the nonequilibrium Green's function for strongly inhomogeneous quantum systems. This method is highly favorable against a general basis approach with regard…
We model electronic transport through a double quantum wire in an external homogeneous perpendicular magnetic field using a scattering formalism built on the Lippmann-Schwinger equation. In the scattering region a window is opened between…
We present a unified transport theory of hybrid structures, in which a confined normal state ($N$) sample is sandwiched between two leads each of which can be either a ferromagnet ($F$) or a superconductor ($S$) via tunnel barriers. By…
We develop a real-space first-principles method based on density functional theory to investigate orbitronic phenomena in complex materials. Using the Real-Space Linear Muffin-Tin Orbital method within the Atomic Sphere Approximation…
A simplified transient energy-transport system for semiconductors subject to mixed Dirichlet-Neumann boundary conditions is analyzed. The model is formally derived from the non-isothermal hydrodynamic equations in a particular vanishing…
We evaluate the electron transmission through a dangling-bond wire on Si(100)-H (2x1). Finite wires are modelled by decoupling semi-infinite Si electrodes from the dangling-bond wire with passivating H atoms. The calculations are performed…
We study nonequilibrium transport in various open quantum systems whose systems and leads/baths are made of topological superconductors (TSs), semiconductors, and metals. Using quantum Langevin equations and Green's function method, we…
This paper presents a classical thermodynamic calculation of a Greens function that describes the declining rate of entropy growth as protons move under an applied electric field, through an amorphous SiO$_2$ layer in a MOS field-effect…
Electronic transport in narrow gap semiconductors is characterized by spontaneous vertical transitions between carriers in the valence and conduction bands, a phenomenon also known as Zener tunneling. However, this effect is not captured by…