Related papers: Adaptive Finite Element Approximations for Kohn-Sh…
A myriad of phenomena in materials science and chemistry rely on quantum-level simulations of the electronic structure in matter. While moving to larger length and time scales has been a pressing issue for decades, such large-scale…
Accurate modeling of the electronic structure of warm dense matter is a challenging problem whose solution would allow a better understanding of material properties like equation of state, opacity, and conductivity, with resulting…
We introduce an orbital free electron density functional approximation based on alchemical perturbation theory. Given convergent perturbations of a suitable reference system, the accuracy of popular self-consistent Kohn-Sham density…
In this paper, we consider numerical approximation of an electrically conductive ferrofluid model, which consists of Navier-Stokes equations, magnetization equation, and magnetic induction equation. To solve this highly coupled, nonlinear,…
Finite element approximation to a decoupled formulation for the quad--curl problem is studied in this paper. The difficulty of constructing elements with certain conformity to the quad--curl problems has been greatly reduced. For convex…
Rigorous computer simulations of propagating electromagnetic fields have become an important tool for optical metrology and optics design of nanostructured components. As has been shown in previous benchmarks some of the presently used…
We develop an energy-decreasing algorithm for the finite element approximation of two-dimensional ferronematic equilibrium states. The problem is formulated as the minimization of the harmonic energy of two two-dimensional vector fields,…
Finite element approximations of minimal surface are not always precise. They can even sometimes completely collapse. In this paper, we provide a simple and inexpensive method, in terms of computational cost, to improve finite element…
We develop an efficient and reliable adaptive finite element method (AFEM) for the nonlinear Poisson-Boltzmann equation (PBE). We first examine the regularization technique of Chen, Holst, and Xu; this technique made possible the first a…
For the planar Navier--Lam\'e equation in mixed form with symmetric stress tensors, we prove the uniform quasi-optimal convergence of an adaptive method based on the hybridized mixed finite element proposed in [Gong, Wu, and Xu:…
In this paper, we derive a novel recovery type a posteriori error estimation of the Crank-Nicolson finite element method for the Cahn--Hilliard equation. To achieve this, we employ both the elliptic reconstruction technique and a time…
A Kohn-Sham (KS) inversion determines a KS potential and orbitals corresponding to a given electron density, a procedure that has applications in developing and evaluating functionals used in density functional theory. Despite the utility…
The mapping, exact or approximate, of a many-body problem onto an effective single-body problem is one of the most widely used conceptual and computational tools of physics. Here, we propose and investigate the inverse map of effective…
This letter aims at resolving the issues raised in the recent short communication [1] and answered by [2] by proposing a systematic approximation scheme based on non-mapped shape functions, which both allows to fully exploit the unique…
This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…
We present a subspace projection technique to conduct large-scale Kohn-Sham density functional theory calculations using spectral finite-element discretization. The proposed method treats both metallic and insulating materials in a single…
In this paper, we develop an adaptive high-order surface finite element method (FEM) incorporating the spectral deferred correction method for chain contour discretization to solve polymeric self-consistent field equations on general curved…
In this article we prove convergence of adaptive finite element methods for second order elliptic eigenvalue problems. We consider Lagrange finite elements of any degree and prove convergence for simple as well as multiple eigenvalues under…
In the first part of this paper, we establish a conditional optimality result for an adaptive mixed finite element method for the stationary Stokes problem discretized by the standard Taylor-Hood elements, under the assumption of the…
We formulate and analyze a goal-oriented adaptive finite element method for a symmetric linear elliptic partial differential equation (PDE) that can simultaneously deal with multiple linear goal functionals. In each step of the algorithm,…