Related papers: Higher-order adaptive finite-element methods for o…
We present a performance analysis appropriate for comparing algorithms using different numerical discretizations. By taking into account the total time-to-solution, numerical accuracy with respect to an error norm, and the computation rate,…
Large-scale applications of energy density functional (EDF) methods depend on fast and reliable algorithms to solve the associated non-linear self-consistency problem. When dealing with large single-particle variational spaces, existing…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
In this work, we investigate the numerical approximation of the second order non-autonomous semilnear parabolic partial differential equation (PDE) using the finite element method. To the best of our knowledge, only the linear case is…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We consider finite element discretizations of Maxwell's equations coupled with a non-local hydrodynamic Drude model that accurately accounts for electron motions in metallic nanostructures. Specifically, we focus on a posteriori error…
Strong approximation errors of both finite element semi-discretization and spatio-temporal full discretization are analyzed for the stochastic Allen-Cahn equation driven by additive noise in space dimension $d \leq 3$. The full…
In this article, we design and analyze a hybrid high-order (HHO) finite element approximation for the solution of a nonlocal nonlinear problem of Kirchhoff type. The HHO method involves arbitrary-order polynomial approximations on…
Unfitted finite element methods, like CutFEM, have traditionally been implemented in a matrix-based fashion, where a sparse matrix is assembled and later applied to vectors while solving the resulting linear system. With the goal of…
Hybrid density functional theory (DFT) remains intractable for large periodic systems due to the demanding computational cost of exact exchange. We apply the tensor hypercontraction (THC) (or interpolative separable density fitting)…
The regularity of the solution of elliptic partial differential equa- tions in a polygonal domain with re-entrant corners is, in general, reduced compared to the one on a smooth convex domain. This results in a best approximation property…
We develop a finite volume method for Maxwell's equations in materials whose electromagnetic properties vary in space and time. We investigate both conservative and non-conservative numerical formulations. High-order methods accurately…
Optimization problems with $L^1$-control cost functional subject to an elliptic partial differential equation (PDE) are considered. However, different from the finite dimensional $l^1$-regularization optimization, the resulting discretized…
A proof of optimal-order error estimates is given for the full discretization of the Cahn--Hilliard equation with Cahn--Hilliard-type dynamic boundary conditions in a smooth domain. The numerical method combines a linear bulk--surface…
Fitted finite element methods are constructed for a singularly perturbed convection-diffusion problem in two space dimensions. Exponential splines as basis functions are combined with Shishkin meshes to obtain a stable parameter-uniform…
A stable numerical solution of the steady Stokes problem requires compatibility between the choice of velocity and pressure approximation that has traditionally proven problematic for meshless methods. In this work, we present a…
The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…
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…
We develop two unfitted finite element methods for the Stokes equations using $H^{\text{div}}$-conforming finite elements. Both methods achieve optimal convergence for velocity, ensure pointwise divergence-free velocity fields, and produce…
We provide improved convergence rates for various \emph{non-smooth} optimization problems via higher-order accelerated methods. In the case of $\ell_\infty$ regression, we achieves an $O(\epsilon^{-4/5})$ iteration complexity, breaking the…