Zobrazeno 1 - 10
of 301
pro vyhledávání: '"Cancès Eric"'
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
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
We provide a mathematical analysis of the Dynamical Mean-Field Theory, a celebrated representative of a class of approximations in quantum mechanics known as embedding methods. We start by a pedagogical and self-contained mathematical formulation of
Externí odkaz:
http://arxiv.org/abs/2406.03384
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Linear approximation of Iterative Stockholder Analysis model (LISA) [J.
Externí odkaz:
http://arxiv.org/abs/2405.08455
We explore Riemannian optimization methods for Restricted-Open-shell Hartree-Fock (ROHF) and Complete Active Space Self-Consistent Field (CASSCF) methods. After showing that ROHF and CASSCF can be reformulated as optimization problems on so-called fl
Externí odkaz:
http://arxiv.org/abs/2404.14655
Autor:
Cancès, Eric, Meng, Long
This paper investigates the mathematical properties of independent-electron models for twisted bilayer graphene by examining the density-of-states of corresponding single-particle Hamiltonians using tools from semiclassical analysis. This study focus
Externí odkaz:
http://arxiv.org/abs/2311.14011
This article provides the first mathematical analysis of the Density Matrix Embedding Theory (DMET) method. We prove that, under certain assumptions, (i) the exact ground-state density matrix is a fixed-point of the DMET map for non-interacting syste
Externí odkaz:
http://arxiv.org/abs/2305.16472
Autor:
Toulouse, Julien, Schwinn, Karno, Zapata, Felipe, Levitt, Antoine, Cancès, Eric, Luppi, Eleonora
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme, combining
Externí odkaz:
http://arxiv.org/abs/2211.07179
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