Related papers: A posteriori error estimation for the non-self-con…
In a recent Letter, Baer et al. present a stochastic method for Kohn-Sham density functional theory calculations. Their convergence criterion is the self-averaging total energy per electron, which requires a number of statistical samples…
Estimation of the degree of stability and the bounds of solutions to non-autonomous nonlinear systems present major concerns in numerous applied problems. Yet, current techniques are frequently yield overconservative conditions which are…
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…
State-of-the-art static analysis tools for verifying finite-precision code compute worst-case absolute error bounds on numerical errors. These are, however, often not a good estimate of accuracy as they do not take into account the…
The paper addresses parametric inequality systems described by polynomial functions in finite dimensions, where state-dependent infinite parameter sets are given by finitely many polynomial inequalities and equalities. Such systems can be…
We provide a posteriori error estimates in the energy norm for temporal semi-discretisations of wave maps into spheres that are based on the angular momentum formulation. Our analysis is based on novel weak-strong stability estimates which…
This work develops polynomial-degree-robust (p-robust) equilibrated a posteriori error estimates for $H(\rm curl)$, $H(\rm div)$ and $H(\rm divdiv)$ problems, based on $H^1$ auxiliary space decomposition. The proposed framework employs…
We derive a posteriori error estimates for a fully discrete finite element approximation of the stochastic Cahn-Hilliard equation. The a posteriori bound is obtained by a splitting of the equation into a linear stochastic partial…
The paper is concerned with guaranteed a posteriori error estimates for a class of evolutionary problems related to poroelastic media governed by the quasi-static linear Biot equations. The system is decoupled employing the fixed-stress…
Error bounds have been studied for more than seventy years, beginning with the seminal result of Hoffman (1952) [{\it J. Res. Natl. Bur. Standards}, 49 (1952), 263--265], which establishes an upper bound for the distance from an arbitrary…
In this work we construct Gaussian beam approximations to solutions of the high frequency Helmholtz equation with a localized source. Under the assumption of non-trapping rays we show error estimates between the exact outgoing solution and…
The a posteriori error estimates are studied for a class of nonlinear stead-state Poisson-Nernst-Planck equations, which are a coupled system consisting of the Nernst-Planck equation and the Poisson equation. Both the global upper bounds…
We propose a novel a posteriori error estimator for conforming finite element discretizations of two- and three-dimensional Helmholtz problems. The estimator is based on an equilibrated flux that is computed by solving patchwise mixed…
We identify optimal quantum error correction codes for situations that do not admit perfect correction. We provide analytic n-qubit results for standard cases with correlated errors on multiple qubits and demonstrate significant…
This paper is concerned with the analysis and implementation of robust finite element approximation methods for mixed formulations of linear elasticity problems where the elastic solid is almost incompressible. Several novel a posteriori…
In this work we develop some automatic procedures for computing high order polynomial expansions of local (un)stable manifolds for equilibria of differential equations. Our method incorporates validated truncation error bounds, and…
Fully computable a posteriori error estimates in the energy norm are given for singularly perturbed semilinear reaction-diffusion equations posed in polygonal domains. Linear finite elements are considered on anisotropic triangulations. To…
In Kohn-Sham electronic structure computations, wave functions have singularities at nuclear positions. Because of these singularities, plane-wave expansions give a poor approximation of the eigenfunctions. In conjunction with the use 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…
Finite-precision floating point arithmetic unavoidably introduces rounding errors which are traditionally bounded using a worst-case analysis. However, worst-case analysis might be overly conservative because worst-case errors can be…