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Displaying 61 – 80 of 317

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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

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) ...

Critical case of nonlinear Schrödinger equations with inverse-square potentials on bounded domains

Toshiyuki Suzuki (2014)

Mathematica Bohemica

Nonlinear Schrödinger equations (NLS) a with strongly singular potential a | x | - 2 on a bounded domain Ω are considered. If Ω = N and a > - ( N - 2 ) 2 / 4 , then the global existence of weak solutions is confirmed by applying the energy methods established by N. Okazawa, T. Suzuki, T. Yokota (2012). Here a = - ( N - 2 ) 2 / 4 is excluded because D ( P a ( N ) 1 / 2 ) is not equal to H 1 ( N ) , where P a ( N ) : = - Δ - ( N - 2 ) 2 / ( 4 | x | 2 ) is nonnegative and selfadjoint in L 2 ( N ) . On the other hand, if Ω is a smooth and bounded domain with 0 Ω , the Hardy-Poincaré inequality is proved in J. L. Vazquez, E. Zuazua (2000)....

Derivation of Hartree’s theory for mean-field Bose gases

Mathieu Lewin (2013)

Journées Équations aux dérivées partielles

This article is a review of recent results with Phan Thành Nam, Nicolas Rougerie, Sylvia Serfaty and Jan Philip Solovej. We consider a system of N bosons with an interaction of intensity 1 / N (mean-field regime). In the limit N , we prove that the first order in the expansion of the eigenvalues of the many-particle Hamiltonian is given by the nonlinear Hartree theory, whereas the next order is predicted by the Bogoliubov Hamiltonian. We also discuss the occurrence of Bose-Einstein condensation in these...

Divergent solutions to the 5D Hartree equations

Daomin Cao, Qing Guo (2011)

Colloquium Mathematicae

We consider the Cauchy problem for the focusing Hartree equation i u t + Δ u + ( | · | - 3 | u | ² ) u = 0 in ℝ⁵ with initial data in H¹, and study the divergence property of infinite-variance and nonradial solutions. For the ground state solution of - Q + Δ Q + ( | · | - 3 | Q | ² ) Q = 0 in ℝ⁵, we prove that if u₀ ∈ H¹ satisfies M(u₀)E(u₀) < M(Q)E(Q) and ||∇u₀||₂||u₀||₂ > ||∇Q||₂||Q||₂, then the corresponding solution u(t) either blows up in finite forward time, or exists globally for positive time and there exists a time sequence tₙ → ∞ such that ||∇u(tₙ)||₂ → ∞....

Dynamique des points vortex dans une équation de Ginzburg-Landau complexe

Evelyne Miot (2009/2010)

Séminaire Équations aux dérivées partielles

On considère une équation de Ginzburg-Landau complexe dans le plan. On étudie un régime asymptotique à petit paramètre dans lequel les solutions comportent des singularités ponctuelles, appelées points vortex, et on détermine un système d’équations différentielles ordinaires du premier ordre décrivant la dynamique de ces points jusqu’au premier temps de collision.

Effective Hamiltonians and Quantum States

Lawrence C. Evans (2000/2001)

Séminaire Équations aux dérivées partielles

We recount here some preliminary attempts to devise quantum analogues of certain aspects of Mather’s theory of minimizing measures [M1-2, M-F], augmented by the PDE theory from Fathi [F1,2] and from [E-G1]. This earlier work provides us with a Lipschitz continuous function u solving the eikonal equation aėȧnd a probability measure σ solving a related transport equation.We present some elementary formal identities relating certain quantum states ψ and u , σ . We show also how to build out of u , σ an approximate...

Eigenvalue asymptotics for the Pauli operator in strong nonconstant magnetic fields

Georgi D. Raikov (1999)

Annales de l'institut Fourier

We consider the Pauli operator H ( μ ) : = j = 1 m σ j - i x j - μ A j 2 + V selfadjoint in L 2 ( m ; 2 ) , m = 2 , 3 . Here σ j , j = 1 , ... , m , are the Pauli matrices, A : = ( A 1 , ... , A m ) is the magnetic potential, μ &gt; 0 is the coupling constant, and V is the electric potential which decays at infinity. We suppose that the magnetic field generated by A satisfies some regularity conditions; in particular, its norm is lower-bounded by a positive constant, and, in the case m = 3 , its direction is constant. We investigate the asymptotic behaviour as μ of the number of the eigenvalues of H ( μ ) smaller than...

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