Zobrazeno 1 - 10
of 319
pro vyhledávání: '"Stamm , Benjamin"'
Autor:
Cheng, YingXing, Stamm, Benjamin
In this work, we introduce several approximations of the Iterative Stockholder Analysis (ISA) method based on exponential basis functions. These approximations are categorized into linear and non-linear models, referred to as LISA and NLIS, respectiv
Externí odkaz:
http://arxiv.org/abs/2412.05079
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
Autor:
Garrigue, Louis, Stamm, Benjamin
We study eigenvalue problems and their approximation obtained by subspace projection, as in the reduced basis method. We provide bounds on the error between the exact eigenmodes and the approximated ones. Self-adjoint operators and degenerate cases a
Externí odkaz:
http://arxiv.org/abs/2408.11924
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
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
In this paper we derive several (and in many cases sharp) estimates for the $\mathrm{L}^2$-trace norm of harmonic functions along circular arcs. More precisely, we obtain geometry-dependent estimates on the norm, spectral radius, and numerical range
Externí odkaz:
http://arxiv.org/abs/2401.16344
Autor:
Theisen, Lambert, Stamm, Benjamin
Publikováno v:
SIAM Journal on Scientific Computing Vol. 46, Iss. 5 (2024)
Accelerating iterative eigenvalue algorithms is often achieved by employing a spectral shifting strategy. Unfortunately, improved shifting typically leads to a smaller eigenvalue for the resulting shifted operator, which in turn results in a high con
Externí odkaz:
http://arxiv.org/abs/2311.08757
Autor:
Jha, Abhinav, Stamm, Benjamin
In this paper, we develop a domain decomposition method for the nonlinear Poisson-Boltzmann equation based on a solvent-excluded surface widely used in computational chemistry. The model relies on a nonlinear equation defined in $\mathbb{R}^3$ with a
Externí odkaz:
http://arxiv.org/abs/2309.06862
Autor:
Pes, Federica, Polack, Ètienne, Mazzeo, Patrizia, Dusson, Geneviève, Stamm, Benjamin, Lipparini, Filippo
This article proposes a so-called Quasi Time-Reversible (QTR G-Ext) scheme based on Grassmann extrapolation of density matrices for an accurate calculation of initial guesses in Born-Oppenheimer Molecular Dynamics simulations. The method shows excell
Externí odkaz:
http://arxiv.org/abs/2307.05653
In this article, we extend the study of embedded corrector problems, that we have previously introduced in the context of the homogenization of scalar diffusive equations, to the context of homogenized elastic properties of materials. This extension
Externí odkaz:
http://arxiv.org/abs/2307.03537