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pro vyhledávání: '"Veril, Mickaël"'
Autor:
Damour, Yann, Véril, Mickaël, Kossoski, Fábris, Caffarel, Michel, Jacquemin, Denis, Scemama, Anthony, Loos, Pierre-François
Publikováno v:
J. Chem. Phys. 155, 134104 (2021)
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.} [\href{https://doi.org/10.1021/acs.jpclett.0c
Externí odkaz:
http://arxiv.org/abs/2108.00321
Autor:
Véril, Mickaël, Scemama, Anthony, Caffarel, Michel, Lipparini, Filippo, Boggio-Pasqua, Martial, Jacquemin, Denis, Loos, Pierre-François
Publikováno v:
WIREs Comput Mol Sci. 2021;e1517
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($\pi \to \pi^*$, $n \to \pi^*$, double excitation, Rydberg, singlet, doublet, triplet, etc) in small
Externí odkaz:
http://arxiv.org/abs/2011.14675
Autor:
Garniron, Yann, Applencourt, Thomas, Gasperich, Kevin, Benali, Anouar, Ferté, Anthony, Paquier, Julien, Pradines, Barthélémy, Assaraf, Roland, Reinhardt, Peter, Toulouse, Julien, Barbaresco, Pierrette, Renon, Nicolas, David, Grégoire, Malrieu, Jean-Paul, Véril, Mickaël, Caffarel, Michel, Loos, Pierre-François, Giner, Emmanuel, Scemama, Anthony
Publikováno v:
J. Chem. Theory Comput. 15, 3591 (2019)
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multi-r
Externí odkaz:
http://arxiv.org/abs/1902.08154
Publikováno v:
J. Chem. Theory Comput. 14, 5220 (2018)
We report unphysical irregularities and discontinuities in some key experimentally-measurable quantities computed within the GW approximation of many-body perturbation theory applied to molecular systems. In particular, we show that the solution obta
Externí odkaz:
http://arxiv.org/abs/1807.07480
Autor:
Veril, Mickaël
Publikováno v:
Theoretical and/or physical chemistry. Université Paul Sabatier-Toulouse III, 2021. English. ⟨NNT : 2021TOU30254⟩
After a general introduction on excited states in molecular systems and computational resources (Chapter 1) as well as a general overview of the various methods that are employed in this thesis (Chapter 2), we will talk about two main topics: i) mole
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=od______4074::c09afd9f5e92dc8ee5b7179db5d301aa
https://theses.hal.science/tel-03699990
https://theses.hal.science/tel-03699990
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