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Wavelet approximations of the Hamiltonian operator and computation of related energies

Abstract : 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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Preprints, Working Papers, ...
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https://hal.inria.fr/inria-00337464
Contributor : Claire Chauvin <>
Submitted on : Friday, November 7, 2008 - 9:55:28 AM
Last modification on : Thursday, November 19, 2020 - 1:00:54 PM
Long-term archiving on: : Tuesday, October 9, 2012 - 3:06:19 PM

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  • HAL Id : inria-00337464, version 1

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Claire Chauvin, Valérie Perrier. Wavelet approximations of the Hamiltonian operator and computation of related energies. 2008. ⟨inria-00337464⟩

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