Related papers: Adaptive Finite Element Approximations for Kohn-Sh…
Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…
A novel method for performing model updating on finite element models is presented. The approach is particularly tailored to modal analyses of buildings, by which the lowest frequencies, obtained by using sensors and system identification…
This paper details the development and application of an $h$-adaptive finite element method for the numerical solution of the \textit{Falkner-Skan equation}. A posteriori error estimation governs the adaptivity of the mesh, specifically the…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
This work is devoted to design and study efficient and accurate numerical schemes to approximate a chemo-attraction model with consumption effects, which is a nonlinear parabolic system for two variables; the cell density and the…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
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…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
We construct a finite element approximation of a strain-limiting elastic model on a bounded open domain in $\mathbb{R}^d$, $d \in \{2,3\}$. The sequence of finite element approximations is shown to exhibit strong convergence to the unique…
The convergence of an adaptive mixed finite element method for general second order linear elliptic problems defined on simply connected bounded polygonal domains is analyzed in this paper. The main difficulties in the analysis are posed by…
We present the first rigorous convergence analysis of the smoothed adaptive finite element method (S-AFEM) proposed in [Mulita, Giani, Heltai: SIAM J. Sci. Comput. 43, 2021]. S-AFEM modifies the classical adaptive finite element method…
This research rigorously investigates the convergence of adaptive finite element methods for regularized variational models of quasi-static brittle fracture in elastic solids. We specifically examine a novel Ambrosio-Tortorelli (AT1)…
The subject of this work is an adaptive stochastic Galerkin finite element method for parametric or random elliptic partial differential equations, which generates sparse product polynomial expansions with respect to the parametric…
We describe a rapidly converging algorithm for solving the Kohn--Sham equations and equations of similar structure that appear frequently in calculations of the structure of inhomogeneous electronic many--body systems. The algorithm has its…
The ultimate goal of any numerical scheme for partial differential equations (PDEs) is to compute an approximation of user-prescribed accuracy at quasi-minimal computational time. To this end, algorithmically, the standard adaptive finite…
We propose a simple and efficient scheme based on adaptive finite elements over conforming quadtree meshes for collapse plastic analysis of structures. Our main interest in kinematic limit analysis is concerned with both purely…
We shall establish the convergence of an adaptive conforming finite element method for the reconstruction of the distributed flux in a diffusion system. The adaptive method is based on a posteriori error estimators for the distributed flux,…
This paper is concerned with the analysis and implementation of robust finite element approximation methods for mixed formulations of linear elasticity problems where the elastic solid is almost incompressible. Several novel a posteriori…
The paper presents a numerical study for the finite element method with anisotropic meshes. We compare the accuracy of the numerical solutions on quasi-uniform, isotropic, and anisotropic meshes for a test problem which combines several…
We present a computationally efficient approach to perform systematically convergent real-space all-electron Kohn-Sham DFT calculations for solids using an enriched finite element (FE) basis. The enriched FE basis is constructed by…