Related papers: Adaptive Finite Element Approximations for Kohn-Sh…
In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
In this paper, we study an adaptive finite element method for a class of a nonlinear eigenvalue problems that may be of nonconvex energy functional and consider its applications to quantum chemistry. We prove the convergence of adaptive…
The convergence analysis for least-squares finite element methods led to various adaptive mesh-refinement strategies: Collective marking algorithms driven by the built-in a posteriori error estimator or an alternative explicit…
In this paper, we study an adaptive finite element method for multiple eigenvalue problems of a class of second order elliptic equations. By using some eigenspace approximation technology and its crucial property which is also presented in…
We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…
In this paper, we study adaptive finite element approximations in a perturbation framework, which makes use of the existing adaptive finite element analysis of a linear symmetric elliptic problem. We prove the convergence and complexity of…
Based on the numerical method proposed in [G. Hu, X. Xie, F. Xu, J. Comput. Phys., 355 (2018), 436-449.] for Kohn-Sham equation, further improvement on the efficiency is obtained in this paper by i). designing a numerical method with the…
In this paper, we investigate the energy minimization model of the ensemble Kohn-Sham density functional theory for metallic systems, in which a pseudo-eigenvalue matrix and a general smearing approach are involved. We study the invariance…
In this paper, a novel adaptive finite element method is proposed to solve the Kohn-Sham equation based on the moving mesh (nonnested mesh) adaptive technique and the augmented subspace method. Different from the classical self-consistent…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
This is a survey on the theory of adaptive finite element methods (AFEMs), which are fundamental in modern computational science and engineering but whose mathematical assessment is a formidable challenge. We present a self-contained and…
In this article we study adaptive finite element methods (AFEM) with inexact solvers for a class of semilinear elliptic interface problems. We are particularly interested in nonlinear problems with discontinuous diffusion coefficients, such…
In this work, we derive a reliable and efficient residual-typed error estimator for the finite element approximation of a 2d cathodic protection problem governed by a steady-state diffusion equation with a nonlinear boundary condition. We…
We design an adaptive finite element method to approximate the solutions of quasi-linear elliptic problems. The algorithm is based on a Ka\v{c}anov iteration and a mesh adaptation step is performed after each linear solve. The method is…
Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systematically improvable basis set for solving Kohn-Sham density…
In this work we develop and analyze an adaptive finite element method for efficiently solving electrical impedance tomography -- a severely ill-posed nonlinear inverse problem for recovering the conductivity from boundary voltage…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
We discuss realization, properties and performance of the adaptive finite element approach to the design of nano-photonic components. Central issues are the construction of vectorial finite elements and the embedding of bounded components…
We prove the quasi-optimal convergence of a standard adaptive finite element method (AFEM) for nonlinear elliptic second-order equations of monotone type. The adaptive algorithm is based on residual-type a posteriori error estimators and…