相关论文: Simple way to apply nonlocal van der Waals functio…
Noncovalent van der Waals (vdW) interactions are responsible for a wide range of phenomena in matter. Popular density-functional methods that treat vdW interactions use disparate physical models for these intricate forces, and as a result…
The purpose of this paper is to bridge the gap between the Dbar method and the direct linearization approach for the lattice Korteweg-de Vries (KdV) type equations. We develop the Dbar method to study some discrete integrable equations in…
The Lagrange multiplier method has proven highly effective for mitigating the ill-conditioning of full waveform inversion (FWI), enabling robust and computationally efficient algorithms that converge to accurate velocity models even from…
We study smoothness of densities for the solutions of SDEs whose coefficients are smooth and nondegenerate only on an open domain $D$. We prove that a smooth density exists on $D$ and give upper bounds for this density. Under some…
This paper presents an extension of the recently introduced planewave density interpolation (PWDI) method to the electric field integral equation (EFIE) formulation of problems of scattering and radiation by perfect electric conducting…
We provide {\it a priori} error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizs\"acker (TFW) model and of the Kohn-Sham model, within the local density…
We establish regularity and, under suitable assumptions, convergence to stationary states for weak solutions of a parabolic equation with a non-linear non-local drift term; this equation was derived from a model of active Brownian particles…
In this work we present a new basis set for electronic structures (Density Functional Theory (DFT)) calculations. This basis set extends Soler Williams Linearized Augmented Plane Wave (SLAPW) basis sets by allowing variable Muffin Tin (MT)…
We discuss a method for constructing generalized Wannier functions that are maximally localized at the minima of a one-dimensional periodic potential with a double-well per unit cell. By following the approach of (Marzari M and Vanderbilt D…
Nonlinear set of equations for inertial or slow shear Alfven wave (SSAW) in ideal electron-positron-ion (e-p-i) plasmas are presented. The analytical solution for arbitrary amplitude SSAW in such multi-component plasmas is obtained using…
Heterogeneous integration strategies are increasingly being employed to achieve more compact and capable electronics systems for multiple applications including space, electric vehicles, and wearable and medical devices. To enable new…
We investigate the van der Waals interactions in solid molecular hydrogen structures. We calculate enthalpy and the Gibbs free energy to obtain zero and finite temperature phase diagrams, respectively. We employ density functional theory…
Fourier extension is an approximation method that alleviates the periodicity requirements of Fourier series and avoids the Gibbs phenomenon when approximating functions. We describe a similar extension approach using regular wavelet bases…
A systematic method is presented for constructing effective Hamiltonians for general phonon-related structural transitions. The key feature is the application of group theoretical methods to identify the subspace in which the effective…
We present an approach for computing long-range van der Waals (vdW) interactions between complex molecular systems and arbitrarily shaped macroscopic bodies, melding atomistic treatments of electronic fluctuations based on density…
The before described general principles and methodology of calculating electron wave propagation in homogeneous isotropic half-infinity slab of Maxwellian plasma with indefinite but in principal value sense taken integrals in characteristic…
A new method is proposed to recover the water-wave surface elevation from pressure data obtained at the bottom of the fluid. The new method requires the numerical solution of a nonlocal nonlinear equation relating the pressure and the…
Wave turbulence in a thin elastic plate is experimentally investigated. By using a Fourier transform profilometry technique, the deformation field of the plate surface is measured simultaneously in time and space. This enables us to compute…
We have given theoretical expressions for the forces exerted on a quasi-2D flat and smooth solid plate immersed into a liquid pool of a simple liquid. All forces given by the theory, the local forces on the top, the contact line and the…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…