相关论文: Interfacial Numerical Dispersion and New Conformal…

Finite difference based micromagnetic simulations are a powerful tool for the computational investigation of magnetic structures. In this paper, we demonstrate how the discretization of continuous micromagnetic equations introduces a…

Ab initio density functional theory (DFT) simulations were used to investigate an influence of electric field, parallel to single and multilayer graphene on its electron dispersion relations close to K point. It was shown that for both…

We consider numerical solution of elliptic problems with heterogeneous diffusion coefficients containing thin highly conductive structures. Such problems arise e.g. in fractured porous media, reinforced materials, and electric circuits. The…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

We study the thermal conductance across solid-solid interfaces as the composition of an intermediate matching layer is varied. In absence of phonon-phonon interactions, an added layer can make the interfacial conductance increase or…

The effective, fast transport of matter through porous media is often characterized by complex dispersion effects. To describe in mathematical terms such situations, instead of a simple macroscopic equation (as in the classical Darcy's…

To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that they can be assumed non-interacting. Yet, the relative…

Accurate PET imaging increasingly requires methods that support unconstrained detector layouts from walk-through designs to long-axial rings where gaps and open sides lead to severely undersampled sinograms. Instead of constraining the…

The adhesive contact between elastic solids with randomly rough, self affine fractal surfaces is studied by molecular dynamics (MD) simulations. The interfacial binding energy obtained from the simulations of nominally flat and curved…

We propose a novel dispersive treatment of the so-called inner radiative correction to the neutron and nuclear $\beta$-decay. We show that it requires knowledge of the parity-violating structure function $F_3^{(0)}$ that arises from the…

In this article we propose and numerically implement a mathematical model for the simulation of three-dimensional semiconductor devices characterized by an heterogeneous material structure. The model consists of a system of nonlinearly…

This paper is a summary of the theory of discrete embeddings introduced in [5]. A discrete embedding is an algebraic procedure associating a numerical scheme to a given ordinary differential equation. Lagrangian systems possess a…

We consider numerical methods for linear parabolic equations in one spatial dimension having piecewise constant diffusion coefficients defined by a one parameter family of interface conditions at the discontinuity. We construct immersed…

We formulate a finite-difference time-domain (FDTD) approach to simulate electromagnetic wave scattering from scatterers embedded in layered dielectric or dispersive media. At the heart of our approach is a derivation of an equivalent…

In this paper we re-examine the traditional problem of connecting the internal fluctuations of a system to its response to external forcings and extend the classical theory in order to be able to encompass also nonlinear processes. With…

In this paper we present the complete derivation of the effective contour model for electrical discharges which appears as the asymptotic limit of the minimal streamer model for the propagation of electric discharges, when the electron…

We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…

We develop numerical methods for reaction-diffusion systems based on the equations of fluctuating hydrodynamics (FHD). While the FHD formulation is formally described by stochastic partial differential equations (SPDEs), it becomes similar…

Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…

In this paper, a review on dielectric mixtures and the importance of the numerical simulations of dielectric mixtures are presented. It stresses on the interfacial polarization observed in mixtures. It is shown that this polarization can…