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Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models

Eric Cancès, Rachida Chakir, Yvon Maday (2012)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

In this article, we provide a priorierror estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizsäcker (TFW) model and for the spectral discretization of the periodic Kohn-Sham model, within the local density approximation (LDA). These models allow to compute approximations of the electronic ground state energy and density of molecular systems in the condensed phase. The TFW model is strictly convex with respect to the...

Numerical analysis of the planewave discretization of some orbital-free and Kohn-Sham models

Eric Cancès, Rachida Chakir, Yvon Maday (2011)

ESAIM: Mathematical Modelling and Numerical Analysis

In this article, we provide a priori error estimates for the spectral and pseudospectral Fourier (also called planewave) discretizations of the periodic Thomas-Fermi-von Weizsäcker (TFW) model and for the spectral discretization of the periodic Kohn-Sham model, within the local density approximation (LDA). These models allow to compute approximations of the electronic ground state energy and density of molecular systems in the condensed phase. The TFW model is strictly convex with respect to the...

Numerical aspects of the identification of thermal characteristics using the hot-wire method

Vala, Jiří (2013)

Programs and Algorithms of Numerical Mathematics

The hot-wire method, based on the recording of the temperature development in time in a testing sample, supplied by a probe with its own thermal source, is useful to evaluate the thermal conductivity of materials under extremal loads, in particular in refractory brickworks. The formulae in the technical standards come from the analytical solution of the non-stationary equation of heat conduction in cylindric (finally only polar) coordinates for a simplified formulation of boundary conditions, neglecting...

Numerical aspects of the nonlinear Schrödinger equation in the semiclassical limit in a supercritical regime

Rémi Carles, Bijan Mohammadi (2011)

ESAIM: Mathematical Modelling and Numerical Analysis

We study numerically the semiclassical limit for the nonlinear Schrödinger equation thanks to a modification of the Madelung transform due to Grenier. This approach allows for the presence of vacuum. Even if the mesh size and the time step do not depend on the Planck constant, we recover the position and current densities in the semiclassical limit, with a numerical rate of convergence in accordance with the theoretical results, before shocks appear in the limiting Euler equation. By using simple...

Numerical aspects of the nonlinear Schrödinger equation in the semiclassical limit in a supercritical regime

Rémi Carles, Bijan Mohammadi (2011)

ESAIM: Mathematical Modelling and Numerical Analysis

We study numerically the semiclassical limit for the nonlinear Schrödinger equation thanks to a modification of the Madelung transform due to Grenier. This approach allows for the presence of vacuum. Even if the mesh size and the time step do not depend on the Planck constant, we recover the position and current densities in the semiclassical limit, with a numerical rate of convergence in accordance with the theoretical results, before shocks appear in the limiting Euler equation. By using simple...

Numerical comparisons of two long-wave limit models

Stéphane Labbé, Lionel Paumond (2004)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

The Benney-Luke equation (BL) is a model for the evolution of three-dimensional weakly nonlinear, long water waves of small amplitude. In this paper we propose a nearly conservative scheme for the numerical resolution of (BL). Moreover, it is known (Paumond, Differential Integral Equations 16 (2003) 1039–1064; Pego and Quintero, Physica D 132 (1999) 476–496) that (BL) is linked to the Kadomtsev-Petviashvili equation for almost one-dimensional waves propagating in one direction. We study here numerically...

Numerical comparisons of two long-wave limit models

Stéphane Labbé, Lionel Paumond (2010)

ESAIM: Mathematical Modelling and Numerical Analysis

The Benney-Luke equation (BL) is a model for the evolution of three-dimensional weakly nonlinear, long water waves of small amplitude. In this paper we propose a nearly conservative scheme for the numerical resolution of (BL). Moreover, it is known (Paumond, Differential Integral Equations16 (2003) 1039–1064; Pego and Quintero, Physica D132 (1999) 476–496) that (BL) is linked to the Kadomtsev-Petviashvili equation for almost one-dimensional waves propagating in one direction. We study here numerically...

Numerical computation of solitons for optical systems

Laurent Di Menza (2009)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

In this paper, we present numerical methods for the determination of solitons, that consist in spatially localized stationary states of nonlinear scalar equations or coupled systems arising in nonlinear optics. We first use the well-known shooting method in order to find excited states (characterized by the number k of nodes) for the classical nonlinear Schrödinger equation. Asymptotics can then be derived in the limits of either large k are large nonlinear exponents σ . In a second part, we compute...

Numerical computation of solitons for optical systems

Laurent Di Menza (2008)

ESAIM: Mathematical Modelling and Numerical Analysis

In this paper, we present numerical methods for the determination of solitons, that consist in spatially localized stationary states of nonlinear scalar equations or coupled systems arising in nonlinear optics. We first use the well-known shooting method in order to find excited states (characterized by the number k of nodes) for the classical nonlinear Schrödinger equation. Asymptotics can then be derived in the limits of either large k are large nonlinear exponents σ. In a second part, we compute...

Numerical evidence of nonuniqueness in the evolution of vortex sheets

Milton C. Lopes Filho, John Lowengrub, Helena J. Nussenzveig Lopes, Yuxi Zheng (2006)

ESAIM: Mathematical Modelling and Numerical Analysis


We consider a special configuration of vorticity that consists of a pair of externally tangent circular vortex sheets, each having a circularly symmetric core of bounded vorticity concentric to the sheet, and each core precisely balancing the vorticity mass of the sheet. This configuration is a stationary weak solution of the 2D incompressible Euler equations. We propose to perform numerical experiments to verify that certain approximations of this flow configuration converge to a non-stationary...

Numerical homogenization for indefinite H(curl)-problems

Verfürth, Barbara (2017)

Proceedings of Equadiff 14

In this paper, we present a numerical homogenization scheme for indefinite, timeharmonic Maxwell’s equations involving potentially rough (rapidly oscillating) coefficients. The method involves an H(curl)-stable, quasi-local operator, which allows for a correction of coarse finite element functions such that order optimal (w.r.t. the mesh size) error estimates are obtained. To that end, we extend the procedure of [D. Gallistl, P. Henning, B. Verfürth, Numerical homogenization for H(curl)-problems,...

Numerical modeling of the movement of a rigid particle in viscous fluid

Josef Ježek, Stanislav Saic, Karel Segeth (1999)

Applications of Mathematics

Modeling the movement of a rigid particle in viscous fluid is a problem physicists and mathematicians have tried to solve since the beginning of this century. A general model for an ellipsoidal particle was first published by Jeffery in the twenties. We exploit the fact that Jeffery was concerned with formulae which can be used to compute numerically the velocity field in the neighborhood of the particle during his derivation of equations of motion of the particle. This is our principal contribution...

Numerical modelling of algebraic closure models of oceanic turbulent mixing layers

Anne-Claire Bennis, Tomas Chacón Rebollo, Macarena Gómez Mármol, Roger Lewandowski (2010)

ESAIM: Mathematical Modelling and Numerical Analysis

We introduce in this paper some elements for the mathematical and numerical analysis of algebraic turbulence models for oceanic surface mixing layers. In these models the turbulent diffusions are parameterized by means of the gradient Richardson number, that measures the balance between stabilizing buoyancy forces and destabilizing shearing forces. We analyze the existence and linear exponential asymptotic stability of continuous and discrete equilibria states. We also analyze the well-posedness...

Numerical simulation of chemotactic bacteria aggregation via mixed finite elements

Americo Marrocco (2003)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

We start from a mathematical model which describes the collective motion of bacteria taking into account the underlying biochemistry. This model was first introduced by Keller-Segel [13]. A new formulation of the system of partial differential equations is obtained by the introduction of a new variable (this new variable is similar to the quasi-Fermi level in the framework of semiconductor modelling). This new system of P.D.E. is approximated via a mixed finite element technique. The solution algorithm...

Numerical simulation of chemotactic bacteria aggregation via mixed finite elements

Americo Marrocco (2010)

ESAIM: Mathematical Modelling and Numerical Analysis

We start from a mathematical model which describes the collective motion of bacteria taking into account the underlying biochemistry. This model was first introduced by Keller-Segel [13]. A new formulation of the system of partial differential equations is obtained by the introduction of a new variable (this new variable is similar to the quasi-Fermi level in the framework of semiconductor modelling). This new system of P.D.E. is approximated via a mixed finite element technique. The solution...

Currently displaying 101 – 120 of 140