Wavelet approximations of the Hamiltonian operator and computation of related energies
Résumé
Multiresolution analysis in Quantum Chemistry provide efficient computational methods. In this article, we propose several representations of the Hamiltonian operator arising from the Density Functional Theory, based on orthogonal and interpolating scaling function bases. These high order approximations allows to compute the potential and kinetic energies with a linear complexity. Finally numerical examples show the accuracy of the method.
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