Related papers: A high-order accurate moving mesh finite element m…
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 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…
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schr\"odinger, Dirac, and Kohn-Sham equations. The formulation accommodates various mesh types, such as uniform or…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
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…
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…
This is a study of certain finite element methods designed for convection-dominated, time-dependent partial differential equations. Specifically, we analyze high order space-time tensor product finite element discretizations, used in a…
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 investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
An operator-splitting finite element scheme for the time-dependent, high-dimensional radiative transfer equation is presented in this paper. The streamline upwind Petrov-Galerkin finite element method and discontinuous Galerkin finite…
We propose a class of temporally high-order parametric finite element methods for simulating solid-state dewetting of thin films in two dimensions using a sharp-interface model. The process is governed by surface diffusion and contact point…
An important step in shape optimization with partial differential equation constraints is to adapt the geometry during each optimization iteration. Common strategies are to employ mesh-deformation or re-meshing, where one or the other…
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"{o}dinger equation as an integral equation relying heavily on convolutions. The solver supports different…
We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…
In this paper a class of higher order finite element methods for the discretization of surface Stokes equations is studied. These methods are based on an unfitted finite element approach in which standard Taylor-Hood spaces on an underlying…
This paper addresses the analysis and numerical assessment of a computational method for solving the Cahn--Hilliard equation defined on a surface. The proposed approach combines the stabilized trace finite element method for spatial…
A high-order finite element method is proposed to solve the nonlinear convection-diffusion equation on a time-varying domain whose boundary is implicitly driven by the solution of the equation. The method is semi-implicit in the sense that…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
We present an efficient mixed finite element method to solve the fourth-order thin film flow equations using moving mesh refinement. The moving mesh strategy is based on harmonic mappings developed by Li et al. [J. Comput. Phys., 170…
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…