Zobrazeno 1 - 10
of 6 873
pro vyhledávání: '"PIERRE, Francois"'
Autor:
Loos, Pierre-François, Giarrusso, Sara
Building on our recent study [https://doi.org/10.1021/acs.jpclett.3c02052, J. Phys. Chem. Lett. 14, 8780 (2023)], we explore the generalization of the ground-state Kohn-Sham (KS) formalism of density-functional theory (DFT) to the (singlet) excited s
Externí odkaz:
http://arxiv.org/abs/2412.14945
We study the volume of the critical clusters for the percolation of the level sets of the Gaussian free field on metric graphs. On $\mathbb{Z}^d$ below the upper-critical dimension $d=6$, we show that the largest such cluster in a box of side length
Externí odkaz:
http://arxiv.org/abs/2412.06772
The Bethe-Salpeter equation has been extensively employed to compute the two-body electron-hole propagator and its poles which correspond to the neutral excitation energies of the system. Through a different time-ordering, the two-body Green's functi
Externí odkaz:
http://arxiv.org/abs/2411.13167
We address in this article the the quality of the WikiNER corpus, a multilingual Named Entity Recognition corpus, and provide a consolidated version of it. The annotation of WikiNER was produced in a semi-supervised manner i.e. no manual verification
Externí odkaz:
http://arxiv.org/abs/2411.00030
Reduced density matrix functional theory (RDMFT) and coupled cluster theory restricted to paired double excitations (pCCD) are emerging as efficient methodologies for accounting for the so-called non-dynamic electronic correlation effects. Up to now,
Externí odkaz:
http://arxiv.org/abs/2410.03620
We study a non-reversible random walk advected by the symmetric simple exclusion process, so that the walk has a local drift of opposite sign when sitting atop an occupied or an empty site. We prove that the back-tracking probability of the walk exhi
Externí odkaz:
http://arxiv.org/abs/2409.02096
Autor:
Knysh, Iryna, Lipparini, Filippo, Blondel, Aymeric, Duchemin, Ivan, Blase, Xavier, Loos, Pierre-François, Jacquemin, Denis
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, azobenzene, BODIPY, and naphthalimide. We compute, at the CC3 level of
Externí odkaz:
http://arxiv.org/abs/2407.09060
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances cannot ye
Externí odkaz:
http://arxiv.org/abs/2407.08576
Autor:
Jiang, Tong, Baumgarten, Moritz K. A., Loos, Pierre-François, Mahajan, Ankit, Scemama, Anthony, Ung, Shu Fay, Zhang, Jinghong, Malone, Fionn D, Lee, Joonho
Publikováno v:
J. Chem. Phys. 161, 162502 (2024)
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(1): 109-121]. This paper outlines the improved modularity and new capa
Externí odkaz:
http://arxiv.org/abs/2406.16238
Hedin's equations provide an elegant route to compute the exact one-body Green's function (or propagator) via the self-consistent iteration of a set of non-linear equations. Its first-order approximation, known as $GW$, corresponds to a resummation o
Externí odkaz:
http://arxiv.org/abs/2406.07062