The numerical solution of the Hartree-Fock equations is a central problem in quantum chemistry for which numerous algorithms exist. Attempts to justify these algorithms mathematically have been made, notably in [E. Cancès and C. Le Bris, Math. Mod. Numer. Anal. 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large-Z result of [M. Griesemer and F. Hantsch, Arch. Rational Mech. Anal. (2011) 170]. In this paper, we prove the convergence of...

The numerical solution of the Hartree-Fock equations is a central problem in quantum chemistry for which numerous algorithms exist. Attempts to justify these algorithms mathematically have been made, notably in [E. Cancès and C. Le Bris, Math. Mod. Numer. Anal. 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large-Z result of [M. Griesemer and F. Hantsch, Arch. Rational Mech. Anal. (2011) 170]. In this paper, we prove the convergence of...

The numerical solution of the Hartree-Fock equations is a central problem in quantum chemistry for which numerous algorithms exist. Attempts to justify these algorithms mathematically have been made, notably in [E. Cancès and C. Le Bris, Math. Mod. Numer. Anal. 34 (2000) 749–774], but, to our knowledge, no complete convergence proof has been published, except for the large-Z result of [M. Griesemer and F. Hantsch, Arch. Rational Mech. Anal. (2011) ...

This paper focuses on a one-dimensional wave equation being subjected to a unilateral boundary condition. Under appropriate regularity assumptions on the initial data, a new proof of existence and uniqueness results is proposed. The mass redistribution method, which is based on a redistribution of the body mass such that there is no inertia at the contact node, is introduced and its convergence is proved. Finally, some numerical experiments are reported.

We consider the symmetric FEM-BEM coupling for the numerical solution of a (nonlinear) interface problem for the 2D Laplacian. We introduce some new a posteriori error estimators based on the (h − h/2)-error estimation strategy. In particular, these include the approximation error for the boundary data, which allows to work with discrete boundary integral operators only. Using the concept of estimator reduction, we prove that the proposed adaptive...

We consider the symmetric FEM-BEM coupling for the numerical solution of a (nonlinear) interface problem for the 2D Laplacian. We introduce some new a posteriori error estimators based on the (h − h/2)-error estimation strategy. In particular, these include the approximation error for the boundary data, which allows to work with discrete boundary integral operators only. Using the concept of estimator reduction, we prove that the proposed adaptive...

In this paper, a class of cell centered finite volume schemes, on general unstructured meshes, for a linear convection-diffusion problem, is studied. The convection and the diffusion are respectively approximated by means of an upwind scheme and the so called diamond cell method [4]. Our main result is an error estimate of order h, assuming only the W2,p (for p>2) regularity of the continuous solution, on a mesh of quadrangles. The proof is based on an extension of the ideas developed in...

We study a finite volume method, used to approximate the solution of the linear two dimensional convection diffusion equation, with mixed Dirichlet and Neumann boundary conditions, on Cartesian meshes refined by an automatic technique (which leads to meshes with hanging nodes). We propose an analysis through a discrete variational approach, in a discrete H1 finite volume space. We actually prove the convergence of the scheme in a discrete H1 norm, with an error estimate of order O(h) (on meshes...

We propose and analyse two convergent fully discrete schemes to solve the incompressible Navier-Stokes-Nernst-Planck-Poisson system. The first scheme converges to weak solutions satisfying an energy and an entropy dissipation law. The second scheme uses Chorin's projection method to obtain an efficient approximation that converges to strong solutions at optimal rates.

The incompressible MHD equations couple Navier-Stokes equations with Maxwell's equations to describe the flow of a viscous, incompressible, and electrically conducting fluid in a Lipschitz domain $\Omega \subset {ℝ}^3$. We verify convergence of iterates of different coupling and decoupling fully discrete schemes towards weak solutions for vanishing discretization parameters. Optimal first order of convergence is shown in the presence of strong solutions for a splitting scheme which decouples the computation of velocity...

The numerical minimization of the functional $\mathcal{F}\left(u\right)={\int }_{\mathrm{\Omega }}\varphi \left(x,{\nu }_u\right)\left|Du\right|+{\int }_{\partial \mathrm{\Omega }}\mu ud{\mathcal{H}}^{n-1}-{\int }_{\mathrm{\Omega }}\kappa udx$, $u\in BV\left(\mathrm{\Omega };\left\{-1,1\right\}\right)$ is addressed. The function $\varphi$ is continuous, has linear growth, and is convex and positively homogeneous of degree one in the second variable. We prove that $\mathcal{F}$ can be equivalently minimized on the convex set $BV\left(\mathrm{\Omega };\left[-1,1\right]\right)$ and then regularized with a sequence ${\left\{{\mathcal{F}}_{ϵ}\left(u\right)\right\}}_{ϵ}$, of stricdy convex functionals defined on $BV\left(\mathrm{\Omega };\left[-1,1\right]\right)$. Then both $\mathcal{F}$ and ${\mathcal{F}}_{ϵ}$, can be discretized by continuous linear finite elements. The convexity property of the functionals on $BV\left(\mathrm{\Omega };\left[-1,1\right]\right)$ is useful in the numerical minimization...

This paper analyzes the random fluctuations obtained by a heterogeneous multi-scale first-order finite element method applied to solve elliptic equations with a random potential. Several multi-scale numerical algorithms have been shown to correctly capture the homogenized limit of solutions of elliptic equations with coefficients modeled as stationary and ergodic random fields. Because theoretical results are available in the continuum setting for such equations, we consider here the case of a second-order...

In order to handle the flow of a viscous incompressible fluid in a porous medium with cracks, the thickness of which cannot be neglected, we consider a model which couples the Darcy equations in the medium with the Stokes equations in the cracks by a new boundary condition at the interface, namely the continuity of the pressure. We prove that this model admits a unique solution and propose a mixed formulation of it. Relying on this formulation, we describe a finite element discretization and derive...

In order to handle the flow of a viscous incompressible fluid in a porous medium with cracks, the thickness of which cannot be neglected, we consider a model which couples the Darcy equations in the medium with the Stokes equations in the cracks by a new boundary condition at the interface, namely the continuity of the pressure. We prove that this model admits a unique solution and propose a mixed formulation of it. Relying on this formulation, we describe a finite element discretization and derive...