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s∗-compressibility of the discrete Hartree-Fock equation

Heinz-Jürgen Flad, Reinhold Schneider (2012)

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

The Hartree-Fock equation is widely accepted as the basic model of electronic structure calculation which serves as a canonical starting point for more sophisticated many-particle models. We have studied the s∗-compressibility for Galerkin discretizations of the Hartree-Fock equation in wavelet bases. Our focus is on the compression of Galerkin matrices from nuclear Coulomb potentials and nonlinear terms in the Fock operator which hitherto has not been discussed in the literature. It can be shown...

s∗-compressibility of the discrete Hartree-Fock equation

Heinz-Jürgen Flad, Reinhold Schneider (2012)

ESAIM: Mathematical Modelling and Numerical Analysis

The Hartree-Fock equation is widely accepted as the basic model of electronic structure calculation which serves as a canonical starting point for more sophisticated many-particle models. We have studied the s∗-compressibility for Galerkin discretizations of the Hartree-Fock equation in wavelet bases. Our focus is on the compression of Galerkin matrices from nuclear Coulomb potentials and nonlinear terms in the Fock operator which hitherto has not been discussed in the literature. It can be shown...

Space-time adaptive h p -FEM: Methodology overview

Šolín, Pavel, Segeth, Karel, Doležel, Ivo (2008)

Programs and Algorithms of Numerical Mathematics

We present a new class of self-adaptive higher-order finite element methods ( h p -FEM) which are free of analytical error estimates and thus work equally well for virtually all PDE problems ranging from simple linear elliptic equations to complex time-dependent nonlinear multiphysics coupled problems. The methods do not contain any tuning parameters and work reliably with both low- and high-order finite elements. The methodology was used to solve various types of problems including thermoelasticity,...

Sparse grids for the Schrödinger equation

Michael Griebel, Jan Hamaekers (2007)

ESAIM: Mathematical Modelling and Numerical Analysis

We present a sparse grid/hyperbolic cross discretization for many-particle problems. It involves the tensor product of a one-particle multilevel basis. Subsequent truncation of the associated series expansion then results in a sparse grid discretization. Here, depending on the norms involved, different variants of sparse grid techniques for many-particle spaces can be derived that, in the best case, result in complexities and error estimates which are independent of the number of particles. Furthermore...

Spherical basis function approximation with particular trend functions

Segeth, Karel (2023)

Programs and Algorithms of Numerical Mathematics

The paper is concerned with the measurement of scalar physical quantities at nodes on the ( d - 1 ) -dimensional unit sphere surface in the d -dimensional Euclidean space and the spherical RBF interpolation of the data obtained. In particular, we consider d = 3 . We employ an inverse multiquadric as the radial basis function and the corresponding trend is a polynomial of degree 2 defined in Cartesian coordinates. We prove the existence of the interpolation formula of the type considered. The formula can be useful...

Stick-slip transition capturing by using an adaptive finite element method

Nicolas Roquet, Pierre Saramito (2004)

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

The numerical modeling of the fully developed Poiseuille flow of a newtonian fluid in a square section with slip yield boundary condition at the wall is presented. The stick regions in outer corners and the slip region in the center of the pipe faces are exhibited. Numerical computations cover the complete range of the dimensionless number describing the slip yield effect, from a full slip to a full stick flow regime. The resolution of variational inequalities describing the flow is based on the...

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