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Convergence of gradient-based algorithms for the Hartree-Fock equations

Antoine Levitt (2012)

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

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...

Convergence of gradient-based algorithms for the Hartree-Fock equations

Antoine Levitt (2012)

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

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...

Convergence of gradient-based algorithms for the Hartree-Fock equations∗

Antoine Levitt (2012)

ESAIM: Mathematical Modelling and Numerical Analysis

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) ...

Convergence of minimax structures and continuation of critical points for singularly perturbed systems

Benedetta Noris, Hugo Tavares, Susanna Terracini, Gianmaria Verzini (2012)

Journal of the European Mathematical Society

In the recent literature, the phenomenon of phase separation for binary mixtures of Bose–Einstein condensates can be understood, from a mathematical point of view, as governed by the asymptotic limit of the stationary Gross–Pitaevskii system - Δ u + u 3 + β u v 2 = λ u , - Δ v + v 3 + β u 2 v = μ v , u , v ∈ H 0 1 ( Ω ) , u , v > 0 , as the interspecies scattering length β goes to + ∞ . For this system we consider the associated energy functionals J β , β ∈ ( 0 , + ∞ ) , with L 2 -mass constraints, which limit J ∞ (as β → + ∞ ) is strongly irregular. For such functionals, we construct multiple critical points via a common...

Convergence of the rotating fluids system in a domain with rough boundaries

David Gérard-Varet (2003)

Journées équations aux dérivées partielles

We consider a rotating fluid in a domain with rough horizontal boundaries. The Rossby number, kinematic viscosity and roughness are supposed of characteristic size ϵ . We prove a convergence theorem on solutions of Navier-Stokes Coriolis equations, as ϵ goes to zero, in the well prepared case. We show in particular that the limit system is a two-dimensional Euler equation with a nonlinear damping term due to boundary layers. We thus generalize the results obtained on flat boundaries with the classical...

Convergence towards self-similar asymptotic behavior for the dissipative quasi-geostrophic equations

José A. Carrillo, Lucas C. F. Ferreira (2006)

Banach Center Publications

This work proves the convergence in L¹(ℝ²) towards an Oseen vortex-like solution to the dissipative quasi-geostrophic equations for several sets of initial data with suitable decay at infinity. The relative entropy method applies in a direct way for solving this question in the case of signed initial data and the difficulty lies in showing the existence of unique global solutions for the class of initial data for which all properties needed in the entropy approach are met. However, the estimates...

Convolution of radius functions on ℝ³

Konstanty Holly (1994)

Annales Polonici Mathematici

We reduce the convolution of radius functions to that of 1-variable functions. Then we present formulas for computing convolutions of an abstract radius function on ℝ³ with various integral kernels - given by elementary or discontinuous functions. We also prove a theorem on the asymptotic behaviour of a convolution at infinity. Lastly, we deduce some estimates which enable us to find the asymptotics of the velocity and pressure of a fluid (described by the Navier-Stokes equations) in the boundary...

Coupling the Stokes and Navier–Stokes equations with two scalar nonlinear parabolic equations

Macarena Gómez Mármol, Francisco Ortegón Gallego (2010)

ESAIM: Mathematical Modelling and Numerical Analysis

This work deals with a system of nonlinear parabolic equations arising in turbulence modelling. The unknowns are the N components of the velocity field u coupled with two scalar quantities θ and φ. The system presents nonlinear turbulent viscosity A ( θ , ϕ ) and nonlinear source terms of the form θ 2 | ∇ u | 2 and θ ϕ | ∇ u | 2 lying in L1. Some existence results are shown in this paper, including L ∞ -estimates and positivity for both θ and φ.

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