Related papers: First-principles calculation method for electron t…
We study the spin-charge coupled transport in a two-dimensional electron system using the method of quasiclassical ($\xi$-integrated) Green's functions. In particular we derive the Eilenberger equation in the presence of a generic…
We describe a charge-conserving scatter-gather algorithm for particle-in-cell simulations on unstructured grids. Charge conservation is obtained from first principles, i.e., without the need for any post-processing or correction steps. This…
The quantum behavior of charge carriers in semiconductor structures is often described in terms of the effective mass Schr\"{o}dinger equation, neglecting the rapid fluctuations of the wave function on the scale of the atomic lattice. For…
We investigate coherent transport through open lateral quantum dots using recursive Green's function technique, incorporating exchange-correlation effects within local spin-density approximation (LSDA). At low electron densities the current…
An approach is developed for the determination of the current flowing through a nanosize silicon-on-insulator (SOI) metal-oxide-semiconductor field-effect transistors (MOSFET). The quantum mechanical features of the electron transport are…
In this work we put forward an exact one-particle framework to study nano-scale Josephson junctions out of equilibrium and propose a propagation scheme to calculate the time-dependent current in response to an external applied bias. Using a…
In this article we propose two novel 3D finite element models, denoted method A and B, for electron and hole Drift-Diffusion (DD) current densities. Method A is based on a primal-mixed formulation of the DD model as a function of the…
We introduce an efficient and accurate staggered-grid finite-difference (SGFD) method to solve the two-dimensional elastic wave equation. We use a coupled first-order stress-velocity formulation. In the standard implementation of SGFD…
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference…
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…
Strongly interacting electron systems can provide insight into quantum many-body phenomena, such as Mott insulating behavior and spin liquidity, facilitating semiconductor optimization. The Fermi-Hubbard model is the prototypical model used…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
The outstanding transport properties expected at the edge of two-dimensional time-reversal invariant topological insulators have proven to be challenging to realize experimentally, and have so far only been demonstrated in very short…
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular…
We present numerical results of electric conductivity $\sigma_{el}$ of a fluid obtained solving the Relativistic Transport Boltzmann equation in a box with periodic boundary conditions. We compute $\sigma_{el}$ using two methods: the…
The aim of this work is to investigate semi-Lagrangian approximation schemes on unstructured grids for viscous transport and conservative equations with measurable coefficients that satisfy a one-sided Lipschitz condition. To establish the…
We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a…
We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…
We study a tight binding model including both on site disorder and coupling of the electrons to randomly oriented magnetic moments. The transport properties are calculated via the Kubo-Greenwood scheme, using the exact eigenstates of the…