Related papers: Black-box inhomogeneous preconditioning for self-c…
A many-particle theory is presented for the effective quasistatic permittivity of macroscopically homogeneous and isotropic systems of inhomogeneous dielectric particles with different degrees of penetrability. The theory is based upon our…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
The iterative diagonalization of a sequence of large ill-conditioned generalized eigenvalue problems is a computational bottleneck in quantum mechanical methods employing a nonorthogonal basis for {\em ab initio} electronic structure…
A new method of self-consistent quantum calculation of the density of the space charge near the surface of a crystal is carried out for the semiconductor with nonparabolic (Kane) dispersion law of bands. The remarkable feature is the…
A mixed basis approach based on density functional theory is extended to one-dimensional(1D) systems. The basis functions here are taken to be the localized B-splines for the two finite non-periodic dimensions and the plane waves for the…
In this paper we are concerned with restricted additive Schwarz with local impedance transformation conditions for a family of Helmholtz problems in two dimensions. These problems are discretized by the finite element method with conforming…
This article is concerned with the question of constructing effcient multigrid preconditioners for the linear systems arising when applying semismooth Newton methods to large-scale linear-quadratic optimization problems constrained by…
This paper presents a homogenization framework for elastomeric metamaterials exhibiting long-range correlated fluctuation fields. Based on full-scale numerical simulations on a class of such materials, an ansatz is proposed that allows to…
In this note, we consider preconditioned Krylov subspace methods for discrete fluid-structure interaction problems with a nonlinear hyperelastic material model and covering a large range of flows, e.g, water, blood, and air with highly…
This paper aims to address two issues of integral equations for the scattering of time-harmonic electromagnetic waves by a perfect electric conductor with Lipschitz continuous boundary: ill-conditioned {boundary element Galerkin matrices}…
In this note we search for the ground state, in infinite volume, of the $D=3$ Wilson-Fisher conformal $O(4)$ model, at nonzero values of the two independent charge densities $\rho_{1,2}$. Using an effective theory valid on scales longer…
We discuss a new algorithm to generate multi-scale initial conditions with multiple levels of refinements for cosmological "zoom-in" simulations. The method uses an adaptive convolution of Gaussian white noise with a real space transfer…
We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham density functional theory scheme for multi-electron systems in simple harmonic oscillator and random external potentials with no feature engineering.…
We consider the problem of homogenizing the Maxwell equations for periodic composites. The analysis is based on Bloch-Floquet theory. We calculate explicitly the reflection coefficient for a half-space, and derive and implement a…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…
In this work we focus on the preconditioning of a Galerkin space-time isogeometric discretization of the heat equation. Exploiting the tensor product structure of the basis functions in the parametric domain, we propose a preconditioner…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
We generalize the recently developped "internal" Density Functional Theory (DFT) and Kohn-Sham scheme to multicomponent systems. We obtain a general formalism, applicable for the description of multicomponent self-bound systems (as…
Density functional theory (DFT) has become a basic tool for the study of electronic structure of matter, in which the Hohenberg-Kohn theorem plays a fundamental role in the development of DFT. Unfortunately, the existing proofs are…
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method…