Existence of a type of optimal norm-conserving pseudopotentials for Kohn–Sham models - Inria - Institut national de recherche en sciences et technologies du numérique Access content directly
Journal Articles Communications in Mathematical Sciences Year : 2016

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

Abstract

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.
Fichier principal
Vignette du fichier
cances_mourad_pseudopotential.pdf (551.15 Ko) Télécharger le fichier
Origin : Files produced by the author(s)
Loading...

Dates and versions

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

Identifiers

Cite

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⟩
212 View
210 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More