The Coupled Cluster (CC) method is a widely used and highly successful high precisionmethod for the solution of the stationary electronic Schrödingerequation, with its practical convergence properties being similar to that of acorresponding Galerkin (CI) scheme. This behaviour has for the discrete CC method beenanalyzed with respect to the discrete Galerkin solution (the “full-CI-limit”) in[Schneider, 2009]. Recently, we globalized the CC formulation to the full continuousspace, giving a root equation for an infinite dimensional, nonlinear Coupled Clusteroperator that is equivalent the full electronic Schrödinger equation [Rohwedder, 2011]. Inthis paper, we combine both approaches to prove existence and uniqueness results,quasi-optimality estimates and energy estimates for the CC method with respect to thesolution of the full, original Schrödinger equation. The main property used is a localstrong monotonicity result for the Coupled Cluster function, and we give twocharacterizations for situations in which this property holds.

We propose a derivation of a nonequilibrium Langevin dynamics for a large particleimmersed in a background flow field. A single large particle is placed in an ideal gasheat bath composed of point particles that are distributed consistently with thebackground flow field and that interact with the large particle through elasticcollisions. In the limit of small bath atom mass, the large particle dynamics converges inlaw to a stochastic dynamics. This derivation follows the ideas of [P. Calderoni, D. Dürrand S. Kusuoka, J. Stat. Phys. 55 (1989) 649–693. D. Dürr,S. Goldstein and J. Lebowitz, Z. Wahrscheinlichkeit 62(1983) 427–448. D. Dürr, S. Goldstein and J.L. Lebowitz. Comm. Math. Phys.78 (1981) 507–530.] and provides extensions to handle the nonzerobackground flow. The derived nonequilibrium Langevin dynamics is similar to the dynamicsin [M. McPhie, P. Daivis, I. Snook, J. Ennis and D. Evans, Phys. A299 (2001) 412–426]. Some numerical experiments illustrate the useof the obtained dynamic to simulate homogeneous liquid materials under shear flow.

In this work, depending on the relation between the Deborah, the Reynolds and the aspectratio numbers, we formally derived shallow-water type systems starting from a micro-macrodescription for non-Newtonian fluids in a thin domain governed by an elastic dumbbell typemodel with a slip boundary condition at the bottom. The result has been announced by theauthors in [G. Narbona-Reina, D. Bresch, Numer. Math. and Advanced Appl.Springer Verlag (2010)] and in the present paper, we provide a self-containeddescription, complete formal derivations and various numerical computations. Inparticular, we extend to FENE type systems the derivation of shallow-water models forNewtonian fluids that we can find for instance in [J.-F. Gerbeau, B. Perthame,Discrete Contin. Dyn. Syst. (2001)] which assume an appropriaterelation between the Reynolds number and the aspect ratio with slip boundary condition atthe bottom. Under a radial hypothesis at the leading order, for small Deborah number, wefind an interesting formulation where polymeric effect changes the drag term in the secondorder shallow-water formulation (obtained by J.-F. Gerbeau, B. Perthame). We also discussintermediate Deborah number with a fixed Reynolds number where a strong coupling is foundthrough a nonlinear time-dependent Fokker–Planck equation. This generalizes, at a formallevel, the derivation in [L. Chupin, Meth. Appl. Anal. (2009)] includingnon-linear effects (shallow-water framework).

We consider the problem of providing optimal uncertainty quantification (UQ) – and hencerigorous certification – for partially-observed functions. We present a UQ frameworkwithin which the observations may be small or large in number, and need not carryinformation about the probability distribution of the system in operation. The UQobjectives are posed as optimization problems, the solutions of which are optimal boundson the quantities of interest; we consider two typical settings, namely parametersensitivities (McDiarmid diameters) and output deviation (or failure) probabilities. Thesolutions of these optimization problems depend non-trivially (even non-monotonically anddiscontinuously) upon the specified legacy data. Furthermore, the extreme values are oftendetermined by only a few members of the data set; in our principal physically-motivatedexample, the bounds are determined by just 2 out of 32 data points, and the remaindercarry no information and could be neglected without changing the final answer. We proposean analogue of the simplex algorithm from linear programming that uses these observationsto offer efficient and rigorous UQ for high-dimensional systems with high-cardinalitylegacy data. These findings suggest natural methods for selecting optimal (maximallyinformative) next experiments.

Lower and upper bounds for the Rayleigh conductivity of a perforation in a thick plate are usually derived from intuitive approximations and by physical reasoning. This paper addresses a mathematical justification of these approaches. As a byproduct of the rigorous handling of these issues, some improvements to previous bounds for axisymmetric holes are given as well as new estimates for tilted perforations. The main techniques are a proper use of the Dirichlet and Kelvin variational principlesin the context of Beppo-Levi spaces. The derivations are validated by numerical experiments in 2D for the axisymmetric case as well as for the full three-dimensional problem.

Taking the cue from stabilized Galerkin methods for scalar advection problems, we adaptthe technique to boundary value problems modeling the advection of magnetic fields. Weprovide rigorous a priori error estimates for both fully discontinuouspiecewise polynomial trial functions and -conforming finite elements.

In this paper we consider a model shape optimization problem. The state variable solvesan elliptic equation on a domain with one part of the boundary described as the graph of acontrol function. We prove higher regularity of the control and develop a priorierror analysis for the finite element discretization of the shape optimizationproblem under consideration. The derived a priori error estimates areillustrated on two numerical examples.

In this article, we present a numerical scheme based on a finite element method in orderto solve a time-dependent convection-diffusion equation problem and satisfy someconservation properties. In particular, our scheme is able to conserve the total energyfor a heat equation or the total mass of a solute in a fluid for a concentration equation,even if the approximation of the velocity field is not completely divergence-free. Weestablish a priori errror estimates for this scheme and we give some numerical exampleswhich show the efficiency of the method.

A new class of nonparametric nonconforming quadrilateral finite elements is introducedwhich has the midpoint continuity and the mean value continuity at the interfaces ofelements simultaneously as the rectangular DSSY element [J. Douglas, Jr., J.E. Santos, D.Sheen and X. Ye, ESAIM: M2AN 33 (1999) 747–770.] Theparametric DSSY element for general quadrilaterals requires five degrees of freedom tohave an optimal order of convergence [Z. Cai, J. Douglas, Jr., J.E. Santos, D. Sheen andX. Ye, Calcolo 37 (2000) 253–254.], while the newnonparametric DSSY elements require only four degrees of freedom. The design of newelements is based on the decomposition of a bilinear transform into a simple bilinear mapfollowed by a suitable affine map. Numerical results are presented to compare the newelements with the parametric DSSY element.

We consider the flow of a viscous incompressible fluid in a rigid homogeneous porousmedium provided with mixed boundary conditions. Since the boundary pressure can presenthigh variations, the permeability of the medium also depends on the pressure, so that themodel is nonlinear. A posteriori estimates allow us to omit thisdependence where the pressure does not vary too much. We perform the numerical analysis ofa spectral element discretization of the simplified model. Finally we propose a strategywhich leads to an automatic identification of the part of the domain where the simplifiedmodel can be used without increasing significantly the error.

We address the issue of parameter variations in POD approximations of time-dependentproblems, without any specific restriction on the form of parameter dependence.Considering a parabolic model problem, we propose a POD construction strategy allowing usto obtain some a priori error estimates controlled by the POD remainder –in the construction procedure – and some parameter-wise interpolation errors for the modelsolutions. We provide a thorough numerical assessment of this strategy with theFitzHugh − Nagumo 1D model. Finally, we give detailed illustrations of the approach in twoparameter estimation applications, the first in a variational estimation framework withthe FitzHugh − Nagumo model, and the second with a beating heart mechanical model forwhich we employ a sequential estimation method to characterize model parameters using realimage data in a clinical case.

We consider the development and analysis of local discontinuous Galerkin methods forfractional diffusion problems in one space dimension, characterized by having fractionalderivatives, parameterized by β ∈[1, 2]. After demonstrating that aclassic approach fails to deliver optimal order of convergence, we introduce a modifiedlocal numerical flux which exhibits optimal order of convergence 𝒪(hk + 1) uniformly across the continuous range between pureadvection (β = 1) and pure diffusion (β = 2). In the twoclassic limits, known schemes are recovered. We discuss stability and present an erroranalysis for the space semi-discretized scheme, which is supported through a fewexamples.