Related papers: High-order finite element method for atomic struct…
Many classical finite elements such as the Argyris and Bell elements have long been absent from high-level PDE software. Building on recent theoretical work, we describe how to implement very general finite element transformations in FInAT…
We construct finite element de~Rham complexes of higher and possibly non-uniform polynomial order in finite element exterior calculus (FEEC). Starting from the finite element differential complex of lowest-order, known as the complex of…
We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…
We consider a finite element discretization for the dual Rudin--Osher--Fatemi model using a Raviart--Thomas basis for $H_0 (\mathrm{div};\Omega)$. Since the proposed discretization has splitting property for the energy functional, which is…
A high order cut finite element method is formulated for solving the elastic wave equation. Both a single domain problem and an interface problem are treated. The boundary or interface are allowed to cut through the background mesh. To…
Using the standard finite element method (FEM) to solve general partial differential equations, the round-off error is found to be proportional to $N^{\beta_{\rm R}}$, with $N$ the number of degrees of freedom (DoFs) and $\beta_{\rm R}$ a…
This research explores the development and application of the High-Order Dynamic Integration Method for solving integro-differential equations, with a specific focus on turbulent fluid dynamics. Traditional numerical methods, such as the…
The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…
The scalar wave equation is solved using higher order immersed finite elements. We demonstrate that higher order convergence can be obtained. Small cuts with the background mesh are stabilized by adding penalty terms to the weak…
We propose an efficient and accurate parametric finite element method (PFEM) for solving sharp-interface continuum models for solid-state dewetting of thin films with anisotropic surface energies. The governing equations of the…
Fourier solvers have become efficient tools to establish structure-property relations in heterogeneous materials. Introduced as an alternative to the Finite Element (FE) method, they are based on fixed-point solutions of the…
Particle breakage due to collisional interactions plays a vital role in the development of several phenomena in science and engineering. The nonlinear collisional breakage equations (NCBEs) are a significant set of equations in this…
We study several numerical discretization techniques for the one-space plus one-time dimensional Dirac equation, including finite difference and space-time finite element methods. Two finite difference schemes and several space-time finite…
The Kohn-Sham equation is a powerful, widely used approach for computation of ground state electronic energies and densities in chemistry, materials science, biology, and nanosciences. In this paper, we study the adaptive finite element…
In the present work we apply the atomic approach to the single impurity Anderson model (SIAM). A general formulation of this approach, that can be applied both to the impurity and to the lattice Anderson Hamiltonian, was developed in a…
In this paper, we propose a novel recovery based finite element method for the Cahn-Hilliard equation. One distinguishing feature of the method is that we discretize the fourth-order differential operator in a standard $C^0$ linear finite…
The eigenvalue problem for second-order ordinary differential equation (SOODE) in a finite interval with the boundary conditions of the first, second and third kind is formulated. A computational scheme of the finite element method (FEM) is…
In this work, a fully implicit numerical approach based on space-time finite element method is presented to solve the Dirac equation in 1 (space) + 1 (time), 2 + 1, and 3 + 1 dimensions. We utilize PETSc/Tao library to implement our linear…
The finite element method (FEM) is applied to obtain numerical solutions to a recently derived nonlinear equation for the shallow water wave problem. A weak formulation and the Petrov-Galerkin method are used. It is shown that the FEM gives…