International audienceThe purpose of this article is to extend the work by Anantharaman and Cancès [1], and prove the existence of minimizers for the spin-polarized Kohn-Sham model in the presence of a magnetic field within the local spin density approximation. We show that for any magnetic field that vanishes at infinity, the existence of minimizers is ensured for neutral or positively charged systems. The proof relies on classical concentration-compactness techniques
Recent work has established Moreau–Yosida regularization as a mathematical tool to achieve rigorous ...
We study the total molecular electronic energy and its Kohn–Sham components within the framework of ...
A simple algorithm for the Kohn-Sham inversion problem is presented. The method is found to converge...
International audienceThe purpose of this article is to extend the work by Anantharaman and Cancès [...
This article is concerned with the mathematical analysis of the Kohn-Sham and extended Kohn-Sham mod...
In the presence of an external magnetic field, we prove absence of a ground state within the Hartree...
This article is concerned with the mathematical analysis of the Dirac-Kohn-Sham models in the local ...
Kohn-Sham (KS) density functional theory (DFT) has paved its way to becoming the most widely used me...
In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functiona...
An one-dimensional Kohn-Sham system for spin particles is considered which effectively describes sem...
Electrons in zero external magnetic field can be studied with the Kohn–Sham (KS) scheme of either de...
A description of noncollinear magnetism in the framework of spin-density functional theory is presen...
On résume des résultats récents comment obtenir des potentiels approximatifs d'un électron pour décr...
This thesis contains four articles related to mathematical aspects of Density Functional Theory. In ...
International audienceIn this article, we clarify the mathematical framework underlying the construc...
Recent work has established Moreau–Yosida regularization as a mathematical tool to achieve rigorous ...
We study the total molecular electronic energy and its Kohn–Sham components within the framework of ...
A simple algorithm for the Kohn-Sham inversion problem is presented. The method is found to converge...
International audienceThe purpose of this article is to extend the work by Anantharaman and Cancès [...
This article is concerned with the mathematical analysis of the Kohn-Sham and extended Kohn-Sham mod...
In the presence of an external magnetic field, we prove absence of a ground state within the Hartree...
This article is concerned with the mathematical analysis of the Dirac-Kohn-Sham models in the local ...
Kohn-Sham (KS) density functional theory (DFT) has paved its way to becoming the most widely used me...
In this paper, we study a few theoretical issues in the discretized Kohn-Sham (KS) density functiona...
An one-dimensional Kohn-Sham system for spin particles is considered which effectively describes sem...
Electrons in zero external magnetic field can be studied with the Kohn–Sham (KS) scheme of either de...
A description of noncollinear magnetism in the framework of spin-density functional theory is presen...
On résume des résultats récents comment obtenir des potentiels approximatifs d'un électron pour décr...
This thesis contains four articles related to mathematical aspects of Density Functional Theory. In ...
International audienceIn this article, we clarify the mathematical framework underlying the construc...
Recent work has established Moreau–Yosida regularization as a mathematical tool to achieve rigorous ...
We study the total molecular electronic energy and its Kohn–Sham components within the framework of ...
A simple algorithm for the Kohn-Sham inversion problem is presented. The method is found to converge...