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) ...