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Finite Element Approach of Electronic Structures

Abstract : Since performances of experimental and numerical tools have been largely improved, mechanics of materials can explore smaller and smaller scales. Thus, a better comprehension, or even a prediction, of local phenomena associated with macroscopic deformations are hoped. This dissertation focuses on the smallest scale involved in mechanical behavior of materials, i.e. interactions between nuclei due to electrons behavior and especially to valence electrons. The originality of this work is setting up the finite element method as numerical tool to solve this problem. This approach largely used to solve structural mechanics problems provides powerful numerical tools to tackle electronic structures. The Hartree-Fock and post-Hartree-Fock models are employed, and mechanical properties of electronic structures are estimated. These estimates are based on a set of approximations of both model and numerical origins. Error estimates are proposed to analyze the accuracy of the results.
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Submitted on : Wednesday, April 30, 2014 - 4:04:32 PM
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  • HAL Id : tel-00985912, version 1

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Amélie Fau. Finite Element Approach of Electronic Structures. Materials and structures in mechanics [physics.class-ph]. Ecole Centrale Paris, 2012. English. ⟨NNT : 2012ECAP0049⟩. ⟨tel-00985912⟩

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