A closer look at wave-function/density-functional hybrid methods

Abstract : The theory of the functional of the density ( DFT) is a reformulation of the quantum problem in N body where the energy of the fundamental state is expressed under the shape of a function(office) of the electronic density. In the approach of Kohn-Sham of the DFT, only the said energy of exchange-correlation describing the not classic part(party) of the interaction electron-electron requires to be approached as a functional of the density. Within the framework of the thesis(theory) we are interested in an approximation to improve the precision and which consists in combining(organizing) in a rigorous way an approximation of type(chap) " functional of the density " with an explicit calculation of type(chap) " function(office) of wave " by means of a decomposition of the interaction electron-electron coulombienne. The objective is to have methods.
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Odile Franck. A closer look at wave-function/density-functional hybrid methods. Theoretical and/or physical chemistry. Université Pierre et Marie Curie - Paris VI, 2016. English. ⟨NNT : 2016PA066303⟩. ⟨tel-01471720⟩



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