An a posterior error estimate for vertex-centered finite volume discretizations of immiscible incompressible two-phase flow

In this paper we derive an a posteriori error estimate for the numerical approximation of the solution of a system modeling the flow of two incompressible and immiscible fluids in a porous medium. We take into account the capillary pressure, which leads to a coupled system of two equations: parabolic and elliptic. The parabolic equation may become degenerate, i.e., the nonlinear diffusion coefficient may vanish over regions that are not known a priori. We first show that, under appropriate assumptions, the energy-type-norm differences between the exact and the approximate nonwetting phase saturations, the global pressures, and the Kirchhoff transforms of the nonwetting phase saturations can be bounded by the dual norm of the residuals. We then bound the dual norm of the residuals by fully computable a posteriori estimators. Our analysis covers a large class of conforming, vertex-centered finite volume-type discretizations with fully implicit time stepping. As an example, we focus here on two approaches: a "mathematical" scheme derived from the weak formulation, and a phase-by-phase upstream weighting "engineering" scheme. Finally, we show how the different error components, namely the space discretization error, the time discretization error, the linearization error, the algebraic solver error, and the quadrature error can be distinguished and used for making the calculations efficient

Non-perturbative embedding of local defects in crystalline materials

We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the difference Q between the density matrix of the defective crystal and the density matrix of the perfect crystal, in a basis of precomputed maximally localized Wannier functions of the reference perfect crystal. This approach can be used within any semi-empirical or Density Functional Theory framework.Comment: 13 pages, 4 figure

An a posterior error estimate for vertex-centered finite volume discretizations of immiscible incompressible two-phase flow

In this paper we derive an a posteriori error estimate for the numerical approximation of the solution of a system modeling the flow of two incompressible and immiscible fluids in a porous medium. We take into account the capillary pressure, which leads to a coupled system of two equations: parabolic and elliptic. The parabolic equation may become degenerate, i.e., the nonlinear diffusion coefficient may vanish over regions that are not known a priori. We first show that, under appropriate assumptions, the energy-type-norm differences between the exact and the approximate nonwetting phase saturations, the global pressures, and the Kirchhoff transforms of the nonwetting phase saturations can be bounded by the dual norm of the residuals. We then bound the dual norm of the residuals by fully computable a posteriori estimators. Our analysis covers a large class of conforming, vertex-centered finite volume-type discretizations with fully implicit time stepping. As an example, we focus here on two approaches: a "mathematical" scheme derived from the weak formulation, and a phase-by-phase upstream weighting "engineering" scheme. Finally, we show how the different error components, namely the space discretization error, the time discretization error, the linearization error, the algebraic solver error, and the quadrature error can be distinguished and used for making the calculations efficient

An existence result related to two-phase flows with dynamical capillary pressure

We consider a nonlinear degenerate pseudo-parabolic equation arising in the modeling of immiscible two-phase flows within porous media when the dynamic capillary pressure Pc = p(s) + T¿ts is a function of both the saturation s and its time derivative ¿ts. We show the existence of a weak solution to the problem using the compactness of a sequence of regularizations of the problem

Existence of weak solutions to a degenerate pseudo-parabolic equation modeling two-phase flow in porous media

In this paper, we consider a degenerate pseudo-parabolic equation modeling two-phase flow in porous media, where dynamic effects in the difference of the phase pressures are included. Because of the special form of the capillary induced diffusion function, the equation becomes degenerate for certain values of the unknown. To overcome the diffculties due to the degeneracy, a regularization method is employed for proving the existence of a weak solution

Renormalization and asymptotic expansion of Dirac's polarized vacuum

We perform rigorously the charge renormalization of the so-called reduced Bogoliubov-Dirac-Fock (rBDF) model. This nonlinear theory, based on the Dirac operator, describes atoms and molecules while taking into account vacuum polarization effects. We consider the total physical density including both the external density of a nucleus and the self-consistent polarization of the Dirac sea, but no `real' electron. We show that it admits an asymptotic expansion to any order in powers of the physical coupling constant \alphaph, provided that the ultraviolet cut-off behaves as \Lambda\sim e^{3\pi(1-Z_3)/2\alphaph}\gg1. The renormalization parameter $

A theory of L1L^1-dissipative solvers for scalar conservation laws with discontinuous flux

We propose a general framework for the study of $L^1$ contractive semigroups of solutions to conservation laws with discontinuous flux. Developing the ideas of a number of preceding works we claim that the whole admissibility issue is reduced to the selection of a family of "elementary solutions", which are certain piecewise constant stationary weak solutions. We refer to such a family as a "germ". It is well known that (CL) admits many different $L^1$ contractive semigroups, some of which reflects different physical applications. We revisit a number of the existing admissibility (or entropy) conditions and identify the germs that underly these conditions. We devote specific attention to the anishing viscosity" germ, which is a way to express the "$\Gamma$-condition" of Diehl. For any given germ, we formulate "germ-based" admissibility conditions in the form of a trace condition on the flux discontinuity line $x=0$ (in the spirit of Vol'pert) and in the form of a family of global entropy inequalities (following Kruzhkov and Carrillo). We characterize those germs that lead to the $L^1$-contraction property for the associated admissible solutions. Our approach offers a streamlined and unifying perspective on many of the known entropy conditions, making it possible to recover earlier uniqueness results under weaker conditions than before, and to provide new results for other less studied problems. Several strategies for proving the existence of admissible solutions are discussed, and existence results are given for fluxes satisfying some additional conditions. These are based on convergence results either for the vanishing viscosity method (with standard viscosity or with specific viscosities "adapted" to the choice of a germ), or for specific germ-adapted finite volume schemes

A new approach to the modelling of local defects in crystals: the reduced Hartree-Fock case

This article is concerned with the derivation and the mathematical study of a new mean-field model for the description of interacting electrons in crystals with local defects. We work with a reduced Hartree-Fock model, obtained from the usual Hartree-Fock model by neglecting the exchange term. First, we recall the definition of the self-consistent Fermi sea of the perfect crystal, which is obtained as a minimizer of some periodic problem, as was shown by Catto, Le Bris and Lions. We also prove some of its properties which were not mentioned before. Then, we define and study in details a nonlinear model for the electrons of the crystal in the presence of a defect. We use formal analogies between the Fermi sea of a perturbed crystal and the Dirac sea in Quantum Electrodynamics in the presence of an external electrostatic field. The latter was recently studied by Hainzl, Lewin, S\'er\'e and Solovej, based on ideas from Chaix and Iracane. This enables us to define the ground state of the self-consistent Fermi sea in the presence of a defect. We end the paper by proving that our model is in fact the thermodynamic limit of the so-called supercell model, widely used in numerical simulations.Comment: Final version, to appear in Comm. Math. Phy

Unique Solutions to Hartree-Fock Equations for Closed Shell Atoms

In this paper we study the problem of uniqueness of solutions to the Hartree and Hartree-Fock equations of atoms. We show, for example, that the Hartree-Fock ground state of a closed shell atom is unique provided the atomic number $Z$ is sufficiently large compared to the number $N$ of electrons. More specifically, a two-electron atom with atomic number $Z\geq 35$ has a unique Hartree-Fock ground state given by two orbitals with opposite spins and identical spatial wave functions. This statement is wrong for some $Z>1$, which exhibits a phase segregation.Comment: 18 page