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Mathematical modelling and numerical simulation of the electronic structure of crystals in presence of local defects

Abstract : We present mathematical results obtained for a new mean-field model dedicated to the description of interacting electrons in crystals with local defects. Our model is derived from the so-called supercell model by a thermodynamic limit procedure. We work with a reduced Hartree-Fock model, obtained from the extended KohnSham model by neglecting the exchange-correlation term. The models used and the obtained results are presented in chapter 2 and then proved in chapter 4. Chapters 3 and 5 deal with the numerical simulation of our mode!. Our approach consists of a variational approximation in a precomputed basis set of Wannier functions of the reference perfect crystal. Sorne nurnerical results obtained on a one-dirnensional rnodel with Yukawa interaction potential are presented.
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https://pastel.archives-ouvertes.fr/pastel-00004782
Contributor : Ecole Des Ponts Paristech <>
Submitted on : Tuesday, February 17, 2009 - 8:00:00 AM
Last modification on : Tuesday, February 17, 2009 - 8:00:00 AM
Long-term archiving on: : Friday, September 10, 2010 - 1:12:46 PM

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  • HAL Id : pastel-00004782, version 1

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Amélie Deleurence. Mathematical modelling and numerical simulation of the electronic structure of crystals in presence of local defects. Mathematics [math]. Ecole des Ponts ParisTech, 2008. English. ⟨pastel-00004782⟩

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