Related papers: Adaptive Finite Element Approximations for Kohn-Sh…
We develop a cut finite element method for a second order elliptic coupled bulk-surface model problem. We prove a priori estimates for the energy and $L^2$ norms of the error. Using stabilization terms we show that the resulting algebraic…
For adaptive mixed finite element methods (AMFEM), we first introduce the data oscillation to analyze, without the restriction that the inverse of the coefficient matrix of the partial differential equations (PDEs) is a piecewise polynomial…
In this work, we bridge standard adaptive mesh refinement and coarsening on scalable octree background meshes and robust unfitted finite element formulations for the automatic and efficient solution of large-scale nonlinear solid mechanics…
In this paper, a nonconforming finite element method has been proposed and analyzed for the von Karman equations that describe bending of thin elastic plates. Optimal order error estimates in broken energy and $H^1$ norms are derived under…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
For a generalized Hodge Laplace equation, we prove the quasi-optimal convergence rate of an adaptive mixed finite element method. This adaptive method can control the error in the natural mixed variational norm when the space of harmonic…
We consider problems related to initial meshing and adaptive mesh refinement for the electromagnetic simulation of various structures. The quality of the initial mesh and the performance of the adaptive refinement are of great importance…
This chapter provides an overview of state-of-the-art adaptive finite element methods (AFEMs) for the numerical solution of second-order elliptic partial differential equations (PDEs), where the primary focus is on the optimal interplay of…
We present an effective adaptive procedure for the numerical approximation of the steady-state Gross-Pitaevskii equation. Our approach is solely based on energy minimization, and consists of a combination of gradient flow iterations and…
Early work extending the Kohn-Sham theory to excited states utilized an ensemble average of the Hamiltonian considered as a functional of the corresponding average density. We propose and develop an alternative that utilizes the matrix…
We present an implementation of the optimised effective potential (OEP) scheme for the exact-exchange (EXX) and random phase approximation (RPA) energy functionals and apply these methods to a range of bulk materials. We calculate the…
This paper aims to develop an efficient adaptive finite element method for the second-order elliptic problem. Although the theory for adaptive finite element methods based on residual-type a posteriori error estimator and bisection…
Post-processing techniques are essential tools for enhancing the accuracy of finite element approximations and achieving superconvergence. Among these, recovery techniques stand out as vital methods, playing significant roles in both…
Recently, we have proposed the adaptive local basis set for electronic structure calculations based on Kohn-Sham density functional theory in a pseudopotential framework. The adaptive local basis set is efficient and systematically…
We compare convergence of isogeometric analysis (IGA), a spline modification of finite element method (FEM), with FEM in the context of our real space code for ab-initio electronic structure calculations of non-periodic systems. The…
In this article, we introduce a finite element method designed for the robust computation of approximate signed distance functions to arbitrary boundaries in two and three dimensions. Our method employs a novel prediction-correction…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
In this work, we mainly present the optimal convergence rates of the temporally second-order finite element scheme for solving the electrohydrodynamic equation. Suffering from the highly coupled nonlinearity, the convergence analysis of the…
Adaptive Finite Element Method (adaptivity) is known to be an effective numerical tool for some ill-posed problems. The key advantage of the adaptivity is the image improvement with local mesh refinements. A rigorous proof of this property…
A robust $hp$-adaptive finite element framework is presented for the investigation of static cracks in materials characterized by complex, pointwise density variations. Within such heterogeneous media, the equilibrium equation governed by…