Related papers: A posteriori error estimation for the non-self-con…
Precise characterization of quantum devices is usually achieved with quantum tomography. However, most methods which are currently widely used in experiments, such as maximum likelihood estimation, lack a well-justified error analysis.…
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…
The computational cost of quantum algorithms for physics and chemistry is closely linked to the spectrum of the Hamiltonian, a property that manifests in the necessary rescaling of its eigenvalues. The typical approach of using the 1-norm…
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…
The estimation of a density profile from experimental data points is a challenging problem, usually tackled by plotting a histogram. Prior assumptions on the nature of the density, from its smoothness to the specification of its form, allow…
We developed a method for calculating solid-state ground-state properties and fundamental band-gaps using a generalized Kohn-Sham approach combining a local density approximation (LDA) functional with a long-range explicit exchange orbital…
The good performance of the GW approximation for band-structure calculations in solids was long taken as a sign that the sum of self-energy diagrams is converged and that all omitted terms are small. However, with modern computational…
Over the course of the past decade, a variety of randomized algorithms have been proposed for computing approximate least-squares (LS) solutions in large-scale settings. A longstanding practical issue is that, for any given input, the user…
This paper studies the numerical approximation of parametric time-dependent partial differential equations (PDEs) by proper orthogonal decomposition reduced order models (POD-ROMs). Although many papers in the literature consider reduced…
This paper studies the theoretical construction and analytic error estimation of complex Bessel function-based conformal mappings in regions with randomly perturbed boundaries. First, we construct a conformal mapping applicable to such…
In this paper, we discuss problems arising when computing resonances with a finite element method. In the pre-asymptotic regime, we detect for the one dimensional case, spurious solutions in finite element computations of resonances when…
In this paper the problem of consistency of smoothed particle hydrodynamics (SPH) is solved. A novel error analysis is developed in $n$-dimensional space using the Poisson summation formula, which enables the treatment of the kernel and…
For the finite element solution of Poisson's equation, a local a posteriori error estimation based on the Hypercircle method is proposed. Even for the solution of Poisson's equation without the $H^2$ regularity, this method can provide…
A new framework is presented for evaluating the performance of self-consistent field methods in Kohn-Sham density functional theory. The aims of this work are two-fold. First, we explore the properties of Kohn-Sham density functional theory…
Second-order partial differential equations in non-divergence form are considered. Equations of this kind typically arise as subproblems for the solution of Hamilton-Jacobi-Bellman equations in the context of stochastic optimal control, or…
A method is presented for the analytical evaluation of the singular and near-singular integrals arising in the Boundary Element Method solution of the Helmholtz equation. An error analysis is presented for the numerical evaluation of such…
This paper is concerned with the numerical approximation of the Dirichlet initial-boundary-value problem of nonlinear pseudo-parabolic equations with spectral methods. Error estimates for the semidiscrete Galerkin and collocation schemes…
The standard way to calculate the Kohn-Sham orbitals utilizes an approximation of the potential. The approximation consists in a projection of the potential into a finite subspace of basis functions. The orbitals, calculated with the…
We use the concept of barrier-based smoothing approximations introduced in [ C. B. Chua and Z. Li, A barrier-based smoothing proximal point algorithm for NCPs over closed convex cones, SIOPT 23(2), 2010] to extend the non-interior…
Quantum error correction is a solution to preserve the fidelity of quantum information encoded in physical systems subject to noise. However, unfavorable correlated errors could be induced even for non-interacting qubits through the…