Related papers: Efficient numerical solver for first-principles tr…

This paper presents an ab initio methodology to account for electron-phonon interactions in 2D materials, focusing on transition metal dichalcogenides (TMDCs). It combines density functional theory and maximally localized Wannier functions…

We present a new method for introducing stable non-equilibrium concentration gradients in molecular dynamics simulations of mixtures. This method extends earlier Reverse Non-Equilibrium Molecular Dynamics (RNEMD) methods which use kinetic…

The time evolution in quantum many-body systems after external excitations is attracting high interest in many fields. The theoretical modeling of these processes is challenging, and the only rigorous quantum-dynamics approach that can…

In this paper we combine concepts from Riemannian Optimization and the theory of Sobolev gradients to derive a new conjugate gradient method for direct minimization of the Gross-Pitaevskii energy functional with rotation. The conservation…

We investigate the trade-offs between accuracy and efficiency for several flavors of the dissipative mode-space NEGF algorithm with the self-consistent Born approximation for DFT Hamiltonians. Using these models, we then demonstrate the…

Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…

We describe a short, reproducible workflow for applying finite differences on nonuniform grids determined by a positive weight function g. The grid is obtained by equidistribution, mapping uniform computational coordinates $\xi\in[0,1]$ to…

This paper introduces a fast algorithm, applicable throughout the electromagnetic spectrum, for the numerical solution of problems of scattering by periodic surfaces in two-dimensional space. The proposed algorithm remains highly accurate…

We derive a closed equation of motion for the one particle density matrix of a quantum system coupled to multiple baths using the Redfield master equation combined with a mean-field approximation. The steady-state solution may be found…

With the continued scaling of microelectronic devices along with the growing demand of high-speed wireless telecommunications technologies, there is increasing need for high-frequency device modeling techniques that accurately capture the…

Many applications of Green's functions (GFs) require their evaluation over intervals or at multiple points, motivating quantum algorithms that return an efficiently computable functional representation rather than mere point estimates. We…

A general solution for vacancy-mediated diffusion in the dilute-vacancy/dilute-solute limit for arbitrary crystal structures is derived from the master equation. A general numerical approach to the vacancy lattice Green function reduces to…

We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…

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…

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…

In this paper, we investigate decentralized non-convex optimization with orthogonal constraints. Conventional algorithms for this setting require either manifold retractions or other types of projection to ensure feasibility, both of which…

Transport in molecular electronic devices is different from that in semiconductor mesoscopic devices in two important aspects: (1) the effect of the electronic structure and (2) the effect of the interface to the external contact. A…

While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's function (NEGF) formalism, seeking an alternative picture…

The Green's function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been…

We propose a fast and versatile algorithm to calculate local and transport properties such as conductance, shot noise, local density of state or local currents in mesoscopic quantum systems. Within the non equilibrium Green function…