Zobrazeno 1 - 10
of 26
pro vyhledávání: '"Kemlin, Gaspard"'
Autor:
Bordignon, Andrea, Dusson, Geneviève, Cancès, Éric, Kemlin, Gaspard, Reyes, Rafael Antonio Lainez, Stamm, Benjamin
In this article, we derive fully guaranteed error bounds for the energy of convex nonlinear mean-field models. These results apply in particular to Kohn-Sham equations with convex density functionals, which includes the reduced Hartree-Fock (rHF) mod
Externí odkaz:
http://arxiv.org/abs/2409.11769
This paper deals with the numerical simulation of the Gross-Pitaevskii (GP) equation, for which a well-known feature is the appearance of quantized vortices with core size of the order of a small parameter $\varepsilon$. Without a magnetic field and
Externí odkaz:
http://arxiv.org/abs/2404.02133
Publikováno v:
Letters in Mathematical Physics, 2023, 113 (1)
Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve the itera
Externí odkaz:
http://arxiv.org/abs/2210.04512
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other based on the
Externí odkaz:
http://arxiv.org/abs/2207.12190
This paper is concerned with the numerical analysis of linear and nonlinear Schr{\"o}dinger equations with analytic potentials. While the regularity of the potential (and the source term when there is one) automatically conveys to the solution in the
Externí odkaz:
http://arxiv.org/abs/2206.04954
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an estimation of the e
Externí odkaz:
http://arxiv.org/abs/2111.01470
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in electronic struc
Externí odkaz:
http://arxiv.org/abs/2004.09088
Publikováno v:
ESAIM: Proceedings and Surveys, Vol 73, Pp 107-129 (2023)
In this article, we propose general criteria to construct optimal atomic centered basis sets in quantum chemistry. We focus in particular on two criteria, one based on the ground-state one-body density matrix of the system and the other based on the
Externí odkaz:
https://doaj.org/article/dc1d555c7af5409e95f27fe63e543053
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