相关论文: Simple way to apply nonlocal van der Waals functio…

We study the propagation of narrow solitons through various profiles of dispersive shock waves (DSW) for the generalized Korteweg-de Vries equation. We consider situations in which the soliton passes through the DSW region quickly enough…

Atomically thin two-dimensional (2D) van der Waals semiconductors are promising candidate materials for post-silicon electronics. However, it remains challenging to attain completely uniform monolayer semiconductor wafers free of over-grown…

We propose a practical approach to spin-polarized systems within the van der Waals density functional (vdW-DF). The method was applied to a gas phase oxygen molecule and a parallel (H-type) pair of oxygen molecules. It was found that vdW-DF…

Localized Wannier functions provide an efficient and intuitive framework to compute electric polarization from first-principles. They can also be used to represent the electronic systems at fixed electric field and to determine dielectric…

Layer-by-layer assembly of van der Waals (vdW) heterostructures underpins new discoveries in solid state physics, material science and chemistry. Despite the successes, all current 2D material (2DM) transfer techniques rely on the use of…

Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…

Efficient and accurate spectral solvers for nonlocal models in any spatial dimension are presented. The approach we pursue is based on the Fourier multipliers of nonlocal Laplace operators introduced in a previous work. It is demonstrated…

Spectral data is routinely broadened in order to improve appearance, approximate a higher sampling level or model experimental measurement effects. While there has been extensive work in the signal processing field to develop efficient…

We present a method to compute high-order derivatives of the total energy which can be used in the framework of density functional theory. We provide a proof of the $2n+1$ theorem for a general class of energy functionals in which the…

The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…

We propose a method for calculating Wannier functions of periodic solids directly from a modified variational principle for the energy, subject to the requirement that the Wannier functions are orthogonal to all their translations…

The linear and nonlinear theories of electron-acoustic waves (EAWs) are studied in a partially degenerate quantum plasma with two-temperature electrons and stationary ions. The initial equilibrium of electrons is assumed to be given by the…

We present for static density functional theory and time-dependent density functional theory calculations an all-electron method which employs high-order hierarchical finite element bases. Our mesh generation scheme, in which structured…

In this paper, we consider large-scale linearly constrained composite convex optimization problem, whose objective is a sum of a smooth function and a possibly nonsmooth function. We propose a scalable \textbf{F}rank-\textbf{W}olfe based…

Layered media can be used as acoustic filters, allowing only waves of certain frequencies to propagate. In soft magneto-active laminates, the shear wave band gaps (i.e., the frequency intervals for which shear waves cannot propagate) can be…

This article introduces an effective generalization of the polar flavor of the Fourier Theorem based on a new method of analysis. Under the premises of the new theory an ample class of functions become viable as bases, with the further…

The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…

We investigate the influence of dynamic heterogeneity on the spectral shape of structural relaxation in van der Waals liquids above the melting point by means of depolarized dynamic light scattering. To this end, we study optically…

Discrete particle simulations are widely used to study large-scale particulate flows in complex geometries where particle-particle and particle-fluid interactions require an adequate representation but the computational cost has to be kept…

We report on the implementation of the Wannier Functions (WFs) formalism within the full-potential linearized augmented plane wave method (FLAPW), suitable for bulk, film and one-dimensional geometries. The details of the implementation, as…