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

This paper presents a model of van der Waals forces in the framework of diffusion-convection equations. The model consists of a nonlinear and degenerated diffusion-convection equation, which furthermore can be considered as a model for slow…

This paper presents a new numerical model based on the highly nonlinear potential flow theory for simulating the propagation of water waves in variable depth. A new set of equations for estimating the surface vertical velocity is derived…

We introduce the longitudinal and transverse static surface modes and use them to solve the full-wave electromagnetic scattering problem from penetrable objects. The longitudinal static modes are the eigenmodes with zero surface curl of the…

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient…

In this paper we prove the local well-posedness (LWP) for the 3D compressible Euler equations describing the motion of a liquid in an unbounded initial domain with moving boundary. The liquid is under the influence of gravity but without…

The non-local van der Waals density functional (vdW-DF) approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height h = 3.41 {\AA} of the C atoms with their mean height h = (3.38…

We develop a two-dimensional Lattice Boltzmann model for liquid-vapour systems with variable temperature. Our model is based on a single particle distribution function expanded with respect to the full-range Hermite polynomials. In order to…

The recently proposed diagrammatic expansion (DE) technique for the full Gutzwiller wave function (GWF) is applied to the Anderson lattice model (ALM). This approach allows for a systematic evaluation of the expectation values with GWF in…

Moir\'{e} superlattices (MSLs) in van der Waals (vdW) heterostructures have demonstrated their incredible power in driving emergent electronic phenomena, some of which are reminiscent of those usually only observed in bulk strongly…

In this paper a fully Eulerian solver for the study of multiphase flows for simulating the propagation of surface gravity waves over submerged bodies is presented. We solve the incompressible Navier-Stokes equations coupled with the volume…

Moir\'e superlattices in van der Waals (vdW) heterostructures have given rise to a number of emergent electronic phenomena due to the interplay between atomic structure and electron correlations. A lack of a simple way to characterize…

We present a spin-dependent extension of the non-orthogonal generalized Wannier function (NGWF) formalism within the framework of linear-scaling density functional theory (LS-DFT) as implemented in the ONETEP code. In traditional LS-DFT…

We present a method for obtaining well-localized Wannier-like functions (WFs) for energy bands that are attached to or mixed with other bands. The present scheme removes the limitation of the usual maximally-localized WFs method (N. Marzari…

The Projected Augmented Waves (PAW) method is based on a linear transformation between the pseudo wavefunctions and the all electron wavefunctions. To obtain high accuracy with this method, it is important that the local part of the linear…

In insulators, the method of Marzari and Vanderbilt [Phys. Rev. B {\bf 56}, 12847 (1997)] can be used to generate maximally localized Wannier functions whose centers are related to the electronic polarization. In the case of layered…

We discuss a variational approach to doubly nonlinear wave equations of the form $\rho u_{tt} + g (u_t) - \Delta u + f (u)=0$. This approach hinges on the minimization of a parameter-dependent family of uniformly convex functionals over…

I present the mathematical structure of classical phonon theory in a general form, which emphasizes the wave natures of phonons, and which can serve as a robust foundation for further development of the theory of strongly interacting…

Sparse matter is characterized by regions with low electron density and its understanding calls for methods to accurately calculate both the van der Waals (vdW) interactions and other bonding. Here we present a first-principles density…

We propose to use ultra-high intensity laser pulses with wavefront rotation (WFR) to produce short, ultra-intense surface plasma waves (SPW) on grating targets for electron acceleration. Combining a smart grating design with optimal WFR…

We introduce a new type of Wannier functions (WFs) obtained by minimizing the conventional spread functional with a penalty term proportional to the variance of the spread distribution. This modified Wannierisation scheme is less prone to…