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Hyperbolic wavelet discretization of the two-electron Schrödinger equation in an explicitly correlated formulation

Markus Bachmayr (2012)

ESAIM: Mathematical Modelling and Numerical Analysis

In the framework of an explicitly correlated formulation of the electronic Schrödinger equation known as the transcorrelated method, this work addresses some fundamental issues concerning the feasibility of eigenfunction approximation by hyperbolic wavelet bases. Focusing on the two-electron case, the integrability of mixed weak derivatives of eigenfunctions of the modified problem and the improvement compared to the standard formulation are discussed....

Hyperbolic wavelet discretization of the two-electron Schrödinger equation in an explicitly correlated formulation

Markus Bachmayr (2012)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

In the framework of an explicitly correlated formulation of the electronic Schrödinger equation known as the transcorrelated method, this work addresses some fundamental issues concerning the feasibility of eigenfunction approximation by hyperbolic wavelet bases. Focusing on the two-electron case, the integrability of mixed weak derivatives of eigenfunctions of the modified problem and the improvement compared to the standard formulation are discussed. Elements of a discretization of the eigenvalue...

Hyperbolic wavelet discretization of the two-electron Schrödinger equation in an explicitly correlated formulation

Markus Bachmayr (2012)

ESAIM: Mathematical Modelling and Numerical Analysis - Modélisation Mathématique et Analyse Numérique

In the framework of an explicitly correlated formulation of the electronic Schrödinger equation known as the transcorrelated method, this work addresses some fundamental issues concerning the feasibility of eigenfunction approximation by hyperbolic wavelet bases. Focusing on the two-electron case, the integrability of mixed weak derivatives of eigenfunctions of the modified problem and the improvement compared to the standard formulation are discussed. Elements of a discretization of the eigenvalue...

Hyperbolic wavelet discretization of the two-electron Schrödinger equation in an explicitly correlated formulation

Markus Bachmayr (2012)

ESAIM: Mathematical Modelling and Numerical Analysis

In the framework of an explicitly correlated formulation of the electronic Schrödinger equation known as the transcorrelated method, this work addresses some fundamental issues concerning the feasibility of eigenfunction approximation by hyperbolic wavelet bases. Focusing on the two-electron case, the integrability of mixed weak derivatives of eigenfunctions of the modified problem and the improvement compared to the standard formulation are discussed....

Inégalités de résolvante pour l’opérateur de Schrödinger avec potentiel multipolaire critique

Thomas Duyckaerts (2006)

Bulletin de la Société Mathématique de France

On étudie un opérateur de la forme - Δ + V sur d , où V est un potentiel admettant plusieurs pôles en a / r 2 . Plus précisément, on démontre l’estimation de résolvante tronquée à hautes fréquences, classique dans les cas non-captifs, et qui implique l’effet régularisant standard pour l’équation de Schrödinger correspondante. La preuve est basée sur l’introduction d’une mesure de défaut micro-locale semi-classique. On démontre également, dans le même contexte, des inégalités de Strichartz pour l’équation de Schrödinger....

Instabilité spectrale semiclassique pour des opérateurs non-autoadjoints I : un modèle

Mildred Hager (2006)

Annales de la faculté des sciences de Toulouse Mathématiques

Dans ce travail, nous considérons un opérateur différentiel simple ainsi que des perturbations. Alors que le spectre de l’opérateur non-perturbé est confiné à une droite à l’intérieur du pseudospectre, nous montrons pour les opérateurs perturbés que les valeurs propres se distribuent à l’intérieur du pseudospectre d’après une loi de Weyl.

Internal Symmetries and Additional Quantum Numbers for Nanoparticles

V.G. Yarzhemsky (2013)

Nanoscale Systems: Mathematical Modeling, Theory and Applications

Wavefunctions of symmetrical nanoparticles are considered making use of induced representation method. It is shown that when, at the same total symmetry, the order of local symmetry group decreases, additional quantum numbers are required for complete labelling of electron states. It is shown that the labels of irreducible representations of intermediate subgroups can be used for complete classification of states in the case of repeating IRs in symmetry adapted linear combinations. The intermediate...

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