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) ...

Using the min-plus version of the spectral radius formula, one proves: 1) that the unique eigenvalue of a min-plus eigenvalue problem depends continuously on parameters involved in the kernel defining the problem; 2) that the numerical method introduced by Chou and Griffiths to compute this eigenvalue converges. A toolbox recently developed at I.n.r.i.a. helps to illustrate these results. Frenkel-Kontorova models serve as example. The analogy with homogenization of Hamilton-Jacobi equations is emphasized....

Using the min-plus version of the spectral radius formula, one proves: 1) that the unique eigenvalue of a min-plus eigenvalue problem depends continuously on parameters involved in the kernel defining the problem; 2) that the numerical method introduced by Chou and Griffiths to compute this eigenvalue converges. A toolbox recently developed at I.n.r.i.a. helps to illustrate these results. Frenkel-Kontorova models serve as example. The analogy with homogenization of Hamilton-Jacobi equations...

This paper characterizes completely the behavior of the logarithmic barrier method under a standard second order condition, strict (multivalued) complementarity and MFCQ at a local minimizer. We present direct proofs, based on certain key estimates and few well–known facts on linear and parametric programming, in order to verify existence and Lipschitzian convergence of local primal-dual solutions without applying additionally technical tools arising from Newton–techniques.

Many numerical simulations in (bilinear) quantum control use the monotonically convergent Krotov algorithms (introduced by Tannor et al. [Time Dependent Quantum Molecular Dynamics (1992) 347–360]), Zhu and Rabitz [J. Chem. Phys. (1998) 385–391] or their unified form described in Maday and Turinici [J. Chem. Phys. (2003) 8191–8196]. In Maday et al. [Num. Math. (2006) 323–338], a time discretization which preserves the property of monotonicity has been presented. This paper introduces a proof of...

This paper reviews popular acceleration techniques to converge the non-linear self-consistent field equations appearing in quantum chemistry calculations with localized basis sets. The different methodologies, as well as their advantages and limitations are discussed within the same framework. Several illustrative examples of calculations are presented. This paper attempts to describe recent achievements and remaining challenges in this field.

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...

We address the numerical minimization of the functional $\mathcal{F}\left(v\right)={\int }_{\mathrm{\Omega }}\left|Dv\right|+{\int }_{\partial \mathrm{\Omega }}\mu vd{\mathcal{H}}^{n-1}-{\int }_{\mathrm{\Omega }}xvdx$, for $v\in BV\left(\mathrm{\Omega };\left\{-1,1\right\}\right)$. We note that $\mathcal{F}$ can be equivalently minimized on the larger, convex, set $BV\left(\mathrm{\Omega };\left[-1,1\right]\right)$ and that, on that space, $\mathcal{F}$ may be regularized with a sequence $\mathit{\left\{}\mathcal{F}{}_{ϵ}\right(v)=\int {}_{\mathrm{\Omega }}\sqrt{{ϵ}^2+{\left|Dv\right|}^2}+\int {}_{\partial \mathrm{\Omega }}\mu vd\mathcal{H}{}^{n-1}-\int {}_{\mathrm{\Omega }}xvdx\mathit{\}}{}_{ϵ}$of regular functionals. Then both $\mathcal{F}$ and ${\mathcal{F}}_{ϵ}$ can be discretized by continuous linear finite elements. The convexity of the functionals in $BV\left(\mathrm{\Omega };\left[-1,1\right]\right)$ is useful for the numerical minimization of $\mathcal{F}$. We prove the $\mathrm{\Gamma }-L^1\left(\mathrm{\Omega }\right)$-convergence of the discrete functionals to $\mathcal{F}$ and present a few numerical examples.

In this paper we consider the data assimilation problem for a timedependent transport problem in a slab when the initial condition is not known. The spaces of traces are introduced, the solvability of the original initial-boundary value transport problem is studied. The properties of the control operator are investigated, the solvability of the data assimilation problem is proved. The class of iterative methods for solving the problem is considered, and the convergence conditions are studied. The...

In this note, we employ nonlinear on-line parameter estimation methods based on adaptive neural network approximators for detecting changes due to actuator faults in a class of second order distributed parameter systems. The motivating example is a cantilevered beam actuated via a pair of piezoceramic patches. We examine changes in the control input term, which provide a simple and practical model of actuator failures. Using Lyapunov redesign methods, a stable learning scheme for fault diagnosis...

The purpose of this article is to show the great interest of the use of propagation (or pruning) techniques, inside classical interval Branch-and-Bound algorithms. Therefore, a propagation technique based on the construction of the calculus tree is entirely explained and some properties are presented without the need of any formalism (excepted interval analysis). This approach is then validated on a real example: the optimal design of an electrical rotating machine.

The purpose of this article is to show the great interest of the use of propagation (or pruning) techniques, inside classical interval Branch-and-Bound algorithms. Therefore, a propagation technique based on the construction of the calculus tree is entirely explained and some properties are presented without the need of any formalism (excepted interval analysis). This approach is then validated on a real example: the optimal design of an electrical rotating machine.