Cauchy-Neumann problem for second-order general Schrödinger equations in cylinders with nonsmooth bases.
Confining quantum particles with a purely magnetic field
We consider a Schrödinger operator with a magnetic field (and no electric field) on a domain in the Euclidean space with a compact boundary. We give sufficient conditions on the behaviour of the magnetic field near the boundary which guarantees essential self-adjointness of this operator. From the physical point of view, it means that the quantum particle is confined in the domain by the magnetic field. We construct examples in the case where the boundary is smooth as well as for polytopes; These...
Convergence of gradient-based algorithms for the Hartree-Fock equations
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
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∗
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) ...
Differential representations of dynamical oscillator symmetries in discrete Hilbert space.
Diffusion Monte Carlo method: Numerical Analysis in a Simple Case
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a fixed number of random walkers evolving according to a stochastic differential equation discretized in time. We allow stochastic reconfigurations of the walkers to reduce the discrepancy between the weights that they carry. On a simple one-dimensional example, we prove...
Dirac equations with moving nuclei
Do nonsingular globally bounded positon solutions exist?
Effective Hamiltonians and Quantum States
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 solving the eikonal equation aėȧnd a probability measure solving a related transport equation.We present some elementary formal identities relating certain quantum states and . We show also how to build out of an approximate...
Effet Zeeman pour un électron de Dirac
Effets dispersifs dans les équations de Schrödinger et de Vlasov
Eigenvalue asymptotics for the Dirac operator in strong constant magnetic fields.
Electronic properties of disclinated nanostructured cylinders
The electronic structure of the nanocylinder is investigated. Two cases of this kind of the nanostructure are explored: the defect-free nanocylinder and the nanocylinder whose geometry is perturbed by 2 heptagonal defects lying on the opposite sides. The characteristic quantity which is of our interest is the local density of states. To calculate it, the continuum gauge field-theory model will be used. In this model, the Dirac-like equation is solved on a curved surface. This procedure was used...
Équations de champ moyen pour la dynamique quantique d’un grand nombre de particules
L’objet de cet exposé est de montrer comment l’évolution de Schrödinger pour le problème à corps quantique est approchée, lorsque tend vers l’infini, dans un régime convenable, par une évolution non-linéaire en dimension trois d’espace. On traitera le cas des bosons, qui conduit à l’équation de Schrödinger-Poisson, et celui des fermions, qui débouche sur le système de Hartree-Fock.
Équations de champs non linéaires: Des solutions non nécessairement bornées
États excités pour une équation de Dirarc non linéaire. Méthode des «coefficients gelés»
Evaluating Feynman path integrals via the polynomial path family.
Exact propagators for soliton potentials.
Existence de solutions avec petite donnée initiale dans pour une équation de Dirac non linéaire