A general approach for multiconfiguration method sin quantum molecular chemistry
In memoriam David Gottlieb 1944–2008
On the convergence of SCF algorithms for the Hartree-Fock equations
David Gottlieb 1944–2008
Foreword
On the convergence of SCF algorithms for the Hartree-Fock equations
The present work is a mathematical analysis of two algorithms, namely the Roothaan and the level-shifting algorithms, commonly used in practice to solve the Hartree-Fock equations. The level-shifting algorithm is proved to be well-posed and to converge provided the shift parameter is large enough. On the contrary, cases when the Roothaan algorithm is not well defined or fails in converging are exhibited. These mathematical results are confronted to numerical experiments performed by chemists.
Multiscale Finite Element approach for “weakly” random problems and related issues
We address multiscale elliptic problems with random coefficients that are a perturbation of multiscale deterministic problems. Our approach consists in taking benefit of the perturbative context to suitably modify the classical Finite Element basis into a deterministic multiscale Finite Element basis. The latter essentially shares the same approximation properties as a multiscale Finite Element basis directly generated on the random problem. The specific reference method that we use is the Multiscale...
Symmetric parareal algorithms for hamiltonian systems
The parareal in time algorithm allows for efficient parallel numerical simulations of time-dependent problems. It is based on a decomposition of the time interval into subintervals, and on a predictor-corrector strategy, where the propagations over each subinterval for the corrector stage are concurrently performed on the different processors that are available. In this article, we are concerned with the long time integration of Hamiltonian systems. Geometric, structure-preserving integrators are...
Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics
In order to describe a solid which deforms smoothly in some region, but non smoothly in some other region, many multiscale methods have recently been proposed. They aim at coupling an atomistic model (discrete mechanics) with a macroscopic model (continuum mechanics). We provide here a theoretical ground for such a coupling in a one-dimensional setting. We briefly study the general case of a convex energy, and next concentrate on a specific example of a nonconvex energy, the Lennard-Jones case....
Analysis of a prototypical multiscale method coupling atomistic and continuum mechanics
In order to describe a solid which deforms smoothly in some region, but non smoothly in some other region, many multiscale methods have recently been proposed. They aim at coupling an atomistic model (discrete mechanics) with a macroscopic model (continuum mechanics). We provide here a theoretical ground for such a coupling in a one-dimensional setting. We briefly study the general case of a convex energy, and next concentrate on a specific example of a nonconvex energy, the Lennard-Jones case....
Hamiltonian identification for quantum systems: well-posedness and numerical approaches
This paper considers the inversion problem related to the manipulation of quantum systems using laser-matter interactions. The focus is on the identification of the field free Hamiltonian and/or the dipole moment of a quantum system. The evolution of the system is given by the Schrödinger equation. The available data are observations as a function of time corresponding to dynamics generated by electric fields. The well-posedness of the problem is proved, mainly focusing on the uniqueness of the...
Atomistic to Continuum limits for computational materials science
The present article is an overview of some mathematical results, which provide elements of rigorous basis for some multiscale computations in materials science. The emphasis is laid upon atomistic to continuum limits for crystalline materials. Various mathematical approaches are addressed. The setting is stationary. The relation to existing techniques used in the engineering literature is investigated.
Page 1