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Article Dans Une Revue Communications in Mathematical Sciences Année : 2016

Existence of a type of optimal norm-conserving pseudopotentials for Kohn–Sham models

Résumé

In this article, we clarify the mathematical framework underlying the construction of norm-conserving semilocal pseudopotentials for Kohn-Sham models, and prove the existence of optimal pseudopotentials for a family of optimality criteria. Most of our results are proved for the Hartree (also called reduced Hartree-Fock) model, obtained by setting the exchange-correlation energy to zero in the Kohn-Sham energy functional. Extensions to the Kohn-Sham LDA (local density approximation) model are discussed.
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Dates et versions

hal-01139375 , version 1 (04-04-2015)

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Eric Cancès, Nahia Mourad. Existence of a type of optimal norm-conserving pseudopotentials for Kohn–Sham models. Communications in Mathematical Sciences, 2016, 14 (5), pp.1315 - 1352. ⟨10.4310/CMS.2016.v14.n5.a6⟩. ⟨hal-01139375⟩
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