Related papers: Adaptive Finite Element Approximations for Kohn-Sh…
This article is concerned with the numerical solution of convex variational problems. More precisely, we develop an iterative minimisation technique which allows for the successive enrichment of an underlying discrete approximation space in…
In this paper, we develop an adaptive finite element method for the nonlinear steady-state Poisson-Nernst-Planck equations, where the spatial adaptivity for geometrical singularities and boundary layer effects are mainly considered. As a…
We introduce an adaptive superconvergent finite element method for a class of mixed formulations to solve partial differential equations involving a diffusion term. It combines a superconvergent postprocessing technique for the primal…
We propose an adaptive finite element method for the solution of a coefficient inverse problem of simultaneous reconstruction of the dielectric permittivity and magnetic permeability functions in the Maxwell's system using limited boundary…
In this paper we discuss the optimal convergence of a standard adaptive scheme based on mixed finite element approximation to the solution of the eigenvalue problem associated with the Stokes equations. The proofs of the quasi-orthogonality…
Two of the most widely used electronic structure theory methods, namely Hartree-Fock and Kohn-Sham density functional theory, both requires the iterative solution of a set of Schr\"odinger-like equations. The speed of convergence of such…
We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of…
We present a real-space adaptive-coordinate method, which combines the advantages of the finite-difference approach with the accuracy and flexibility of the adaptive coordinate method. The discretized Kohn-Sham equations are written in…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
We consider the standard adaptive finite element loop SOLVE, ESTIMATE, MARK, REFINE, with ESTIMATE being implemented using the $p$-robust equilibrated flux estimator, and MARK being D\"orfler marking. As a refinement strategy we employ…
The aim of this paper is to propose an efficient adaptive finite element method for eigenvalue problems based on the multilevel correction scheme and inverse power method. This method involves solving associated boundary value problems on…
The adaptive nonconforming Morley finite element method (FEM) approximates a regular solution to the von K\'{a}rm\'{a}n equations with optimal convergence rates for sufficiently fine triangulations and small bulk parameter in the D\"orfler…
We propose and analyze an adaptive finite element method for a phase-field model of dynamic brittle fracture. The model couples a second-order hyperbolic equation for elastodynamics with the Ambrosio-Tortorelli regularization of the…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
In this paper, we introduce a highly accurate and efficient numerical solver for the radial Kohn--Sham equation. The equation is discretized using a high-order finite element method, with its performance further improved by incorporating a…
Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the…
In this paper, we define new unfitted finite element methods for numerically approximating the solution of surface partial differential equations using bulk finite elements. The key idea is that the $n$-dimensional hypersurface, $\Gamma…
This paper proposes the response surface method for finite element model updating. The response surface method is implemented by approximating the finite element model surface response equation by a multi-layer perceptron. The updated…
A general adaptive refinement strategy for solving linear elliptic partial differential equation with random data is proposed and analysed herein. The adaptive strategy extends the a posteriori error estimation framework introduced by…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…