Fourth order real space solver for the time-dependent Schr\"odinger equation with singular Coulomb potential

We present a novel numerical method and algorithm for the solution of the 3D axially symmetric time-dependent Schr\"odinger equation in cylindrical coordinates, involving singular Coulomb potential terms besides a smooth time-dependent potential. We use fourth order finite difference real space discretization, with special formulae for the arising Neumann and Robin boundary conditions along the symmetry axis. Our propagation algorithm is based on merging the method of the split-operator approximation of the exponential operator with the implicit equations of second order cylindrical 2D Crank-Nicolson scheme. We call this method hybrid splitting scheme because it inherits both the speed of the split step finite difference schemes and the robustness of the full Crank-Nicolson scheme. Based on a thorough error analysis, we verified both the fourth order accuracy of the spatial discretization in the optimal spatial step size range, and the fourth order scaling with the time step in the case of proper high order expressions of the split-operator. We demonstrate the performance and high accuracy of our hybrid splitting scheme by simulating optical tunneling from a hydrogen atom due to a few-cycle laser pulse with linear polarization

Stability analysis of linear ODE-PDE interconnected systems

Les systèmes de dimension infinie permettent de modéliser un large spectre de phénomènes physiques pour lesquels les variables d'états évoluent temporellement et spatialement. Ce manuscrit s'intéresse à l'évaluation de la stabilité de leur point d'équilibre. Deux études de cas seront en particulier traitées : l'analyse de stabilité des systèmes interconnectés à une équation de transport, et à une équation de réaction-diffusion. Des outils théoriques existent pour l'analyse de stabilité de ces systèmes linéaires de dimension infinie et s'appuient sur une algèbre d'opérateurs plutôt que matricielle. Cependant, ces résultats d'existence soulèvent un problème de constructibilité numérique. Lors de l'implémentation, une approximation est réalisée et les résultats sont conservatifs. La conception d'outils numériques menant à des garanties de stabilité pour lesquelles le degré de conservatisme est évalué et maîtrisé est alors un enjeu majeur. Comment développer des critères numériques fiables permettant de statuer sur la stabilité ou l'instabilité des systèmes linéaires de dimension infinie ? Afin de répondre à cette question, nous proposons ici une nouvelle méthode générique qui se décompose en deux temps. D'abord, sous l'angle de l'approximation sur les polynômes de Legendre, des modèles augmentés sont construits et découpent le système original en deux blocs : d'une part, un système de dimension finie approximant est isolé, d'autre part, l'erreur de troncature de dimension infinie est conservée et modélisée. Ensuite, des outils fréquentiels et temporels de dimension finie sont déployés afin de proposer des critères de stabilité plus ou moins coûteux numériquement en fonction de l'ordre d'approximation choisi. En fréquentiel, à l'aide du théorème du petit gain, des conditions suffisantes de stabilité sont obtenues. En temporel, à l'aide du théorème de Lyapunov, une sous-estimation des régions de stabilité est proposée sous forme d'inégalité matricielle linéaire et une sur-estimation sous forme de test de positivité. Nos deux études de cas ont ainsi été traitées à l'aide de cette méthodologie générale. Le principal résultat obtenu concerne le cas des systèmes EDO-transport interconnectés, pour lequel l'approximation et l'analyse de stabilité à l'aide des polynômes de Legendre mène à des estimations des régions de stabilité qui convergent exponentiellement vite. La méthode développée dans ce manuscrit peut être adaptée à d'autres types d'approximations et exportée à d'autres systèmes linéaires de dimension infinie. Ce travail ouvre ainsi la voie à l'obtention de conditions nécessaires et suffisantes de stabilité de dimension finie pour les systèmes de dimension infinie.Infinite dimensional systems allow to model a large panel of physical phenomena for which the state variables evolve both temporally and spatially. This manuscript deals with the evaluation of the stability of their equilibrium point. Two case studies are treated in particular: the stability analysis of ODE-transport, and ODE-reaction-diffusion interconnected systems. Theoretical tools exist for the stability analysis of these infinite-dimensional linear systems and are based on an operator algebra rather than a matrix algebra. However, these existence results raise a problem of numerical constructibility. During implementation, an approximation is performed and the results are conservative. The design of numerical tools leading to stability guarantees for which the degree of conservatism is evaluated and controlled is then a major issue. How can we develop reliable numerical criteria to rule on the stability or instability of infinite-dimensional linear systems? In order to answer this question, one proposes here a new generic method, which is decomposed in two steps. First, from the perspective of Legendre polynomials approximation, augmented models are built and split the original system into two blocks: on the one hand, a finite-dimensional approximated system is isolated, on the other hand, the infinite-dimensional truncation error is preserved and modeled. Then, frequency and time tools of finite dimension are deployed in order to propose stability criteria that have high or low numerical load depending on the approximated order. In frequencies, with the aid of the small gain theorem, sufficient stability conditions are obtained. In temporal, with the aid of the Lyapunov theorem, an under estimate of the stability regions is proposed as a linear matrix inequality and an over estimate as a positivity test. Our two case studies have been treated with this general methodology. The main result concerns the case of ODE-transport interconnected systems, for which the approximation and stability analysis using Legendre polynomials leads to exponentially fast converging estimates of stability regions. The method developed in this manuscript can be adapted to other types of approximations and exported to other infinite-dimensional linear systems. Thus, this work opens the way to obtain necessary and sufficient finite-dimensional conditions of stability for infinite-dimensional systems

Electronic correlations in inhomogeneous model systems: numerical simulation of spectra and transmission

Many fascinating features in condensed matter systems emerge due to the interaction between electrons. Magnetism is such a paramount consequence, which is explained in terms of the exchange interaction of electrons. Another prime example is the metal-to-Mott-insulator transition, where the energy cost of Coulomb repulsion competes against the kinetic energy, the latter favoring delocalization. While systems of correlated electrons are exciting and show remarkable and technologically promising physical properties, they are difficult to treat theoretically. A single-particle description is insufficient; the quantum many-body problem of interacting electrons has to be solved. In the present thesis, we study physical properties of half-metallic ferromagnets which are used in spintronic devices. Half-metals exhibit a metallic spin channel, while the other spin channel is insulating; they are characterized by a high spin polarization. This thesis contributes to the development of numerical methods and applies them to models of half-metallic ferromagnets. Throughout this work, the single-band Hubbard Hamiltonian is considered, and electronic correlations are treated within dynamical mean-field theory. Instead of directly solving the lattice model, the dynamical mean-field theory amounts to solving a local, effective impurity problem that is determined self-consistently. At finite temperatures, this impurity problem is solved employing continuous-time quantum Monte Carlo algorithms formulated in the action formalism. As these algorithms are formulated in imaginary time, an analytic continuation is required to obtain spectral functions. We formulate a version of the N-point Padé algorithm that calculates the location of the poles in a least-squares sense. To directly obtain spectra for real frequencies, we employ Hamiltonian-based tensor network methods at zero temperature. We also summarize the ideas of the density matrix renormalization group algorithm, and of the time evolution using the time-dependent variational principle, employing a diagrammatic notation. Real materials never display perfect translational symmetry. Thus, realistic models require the inclusion of disorder effects. In this work, we discuss these within a single-site approximation, the coherent potential approximation, and combine it with the dynamical mean-field theory, allowing to treat interacting electrons in multicomponent alloys on a local level. We extend this combined scheme to off-diagonal disorder, that is, disorder in the hopping amplitudes, by employing the Blackman–Esterling–Berk formalism. For this purpose, we illustrate the ideas of this formalism using tensor diagrams and provide an efficient implementation. The structure of the effective medium is discussed, and a concentration scaling is proposed that resolves some of its peculiarities. The limit of vanishing hopping between different components is discussed and solved analytically for the Bethe lattice with a general coordination number. We exemplify the combined algorithm for a Bethe lattice, showing results that exhibit alloy-band-insulator to correlated-metal to Mott-insulator transitions. We study models of half-metallic ferromagnets to elucidate the effects of local electronic correlations on the spectral function. To model half-metallicity, a static spin splitting is used to produce the half-metallic density of states. Applying the Padé analytic continuation to the self-energy instead of the Green’s function produces reliable spectral functions agreeing with the zero-temperature results obtained for real frequencies. To address transport properties, we investigate the interface of a half-metallic layer and a metallic, band insulating, or Mott insulating layer. We observe charge reconstruction which induces metallicity at the interface; quasiparticle states are present in the Mott insulating layer even for a large Hubbard interaction. The transmission through a barrier made of such a single interacting half-metallic layer sandwiched by metallic leads is studied employing the Meir–Wingreen formalism. This allows for a transparent calculation of the transmission in the presence of the Hubbard interaction. For a strong coupling of the central layer to the leads, we identify high intensity bound states which do not contribute to the transmission. For small coupling, on the other hand, we find resonant states which enhance the transmission. In particular, we demonstrate that even for a single half-metallic layer, highly polarized transmissions are achievable

Fast iterative boundary element methods for high-frequency scattering problems in 3D elastodynamics

International audienceThe fast multipole method is an efficient technique to accelerate the solution of large scale 3D scattering problems with boundary integral equations. However, the fast multipole accelerated boundary element method (FM-BEM) is intrinsically based on an iterative solver. It has been shown that the number of iterations can significantly hinder the overall efficiency of the FM-BEM. The derivation of robust preconditioners for FM-BEM is now inevitable to increase the size of the problems that can be considered. The main constraint in the context of the FM-BEM is that the complete system is not assembled to reduce computational times and memory requirements. Analytic preconditioners offer a very interesting strategy by improving the spectral properties of the boundary integral equations ahead from the discretization. The main contribution of this paper is to combine an approximate adjoint Dirichlet to Neumann (DtN) map as an analytic preconditioner with a FM-BEM solver to treat Dirichlet exterior scattering problems in 3D elasticity. The approximations of the adjoint DtN map are derived using tools proposed in [40]. The resulting boundary integral equations are preconditioned Combined Field Integral Equations (CFIEs). We provide various numerical illustrations of the efficiency of the method for different smooth and non smooth geometries. In particular, the number of iterations is shown to be completely independent of the number of degrees of freedom and of the frequency for convex obstacles

Coarse-graining Kohn-Sham Density Functional Theory

We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps. First, we develop a linear-scaling method that enables the direct evaluation of the electron density without the need to evaluate individual orbitals. We achieve this by performing Gauss quadrature over the spectrum of the linearized Hamiltonian operator appearing in each iteration of the self-consistent field method. Building on the linear-scaling method, we introduce a spatial approximation scheme resulting in a coarse-grained Density Functional Theory. The spatial approximation is adapted so as to furnish fine resolution where necessary and to coarsen elsewhere. This coarse-graining step enables the analysis of defects at a fraction of the original computational cost, without any significant loss of accuracy. Furthermore, we show that the coarse-grained solutions are convergent with respect to the spatial approximation. We illustrate the scope, versatility, efficiency and accuracy of the scheme by means of selected examples