Zobrazeno 1 - 10
of 86
pro vyhledávání: '"Michel Caffarel"'
Publikováno v:
Results in Chemistry, Vol 1, Iss , Pp 100002- (2019)
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemistry. Quantum Monte Carlo (QMC) methods have been applied very successfu
Externí odkaz:
https://doaj.org/article/42c3606100ca4b6f8a5b43161ee4a6e6
Autor:
Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri, Pierre-François Loos, Anthony Scemama, Michel Caffarel
Publikováno v:
Physical Review B
Physical Review B, 2023, 107 (3), pp.035130. ⟨10.1103/PhysRevB.107.035130⟩
Physical Review B, 2023, 107 (3), pp.035130. ⟨10.1103/PhysRevB.107.035130⟩
The sampling of the configuration space in diffusion Monte Carlo (DMC) is done using walkers moving randomly. In a previous work on the Hubbard model [\href{https://doi.org/10.1103/PhysRevB.60.2299}{Assaraf et al.~Phys.~Rev.~B \textbf{60}, 2299 (1999
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::538d7d9f22a494fd8ed664ec8e2518fa
https://hal.science/hal-03826402/file/g.pdf
https://hal.science/hal-03826402/file/g.pdf
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
Journal of Chemical Theory and Computation, 2021, 17 (8), pp.4756-4768. ⟨10.1021/acs.jctc.1c00348⟩
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with doubly-occupied c
Autor:
Haihan Zhou, Abdulgani Annaberdiyev, Anthony Scemama, Guangming Wang, Michel Caffarel, Lubos Mitas, Benjamin Kincaid
Publikováno v:
Chemical Physics
Chemical Physics, Elsevier, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩
Chemical Physics, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩
Chemical Physics, Elsevier, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩
Chemical Physics, 2022, 554, pp.111402. ⟨10.1016/j.chemphys.2021.111402⟩
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixed-node DMC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e63c6651824ff6181b59bb8157d541e5
https://hal.archives-ouvertes.fr/hal-03354453
https://hal.archives-ouvertes.fr/hal-03354453
Autor:
Yann Damour, Raúl Quintero-Monsebaiz, Michel Caffarel, Denis Jacquemin, Fábris Kossoski, Anthony Scemama, Pierre-François Loos
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, 2023, 19 (1), pp.221-234. ⟨10.1021/acs.jctc.2c01111⟩
Journal of Chemical Theory and Computation, 2023, 19 (1), pp.221-234. ⟨10.1021/acs.jctc.2c01111⟩
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality using the selected configuration interaction method known as \textit{Con
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::66b923db2204efe3f7c4eb4e34d35b2d
Autor:
Yann Damour, Anthony Scemama, Mickaël Véril, Denis Jacquemin, Michel Caffarel, F. Kossoski, Pierre-François Loos
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Journal of Chemical Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
Journal of Chemical Physics, American Institute of Physics, 2021, 155 (13), pp.134104. ⟨10.1063/5.0065314⟩
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
Autor:
Michel Caffarel, Denis Jacquemin, Martial Boggio-Pasqua, Pierre-François Loos, Anthony Scemama, Mickaël Véril, Filippo Lipparini
Publikováno v:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021, 11 (5), pp.e1517. ⟨10.1002/wcms.1517⟩
Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, 2021, 11 (5), pp.e1517. ⟨10.1002/wcms.1517⟩
Wiley Interdisciplinary Reviews: Computational Molecular Science, 2021, 11 (5), pp.e1517. ⟨10.1002/wcms.1517⟩
Wiley Interdisciplinary Reviews: Computational Molecular Science, Wiley, 2021, 11 (5), pp.e1517. ⟨10.1002/wcms.1517⟩
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:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c046f9050274c400114aae0f43d74c56
http://hdl.handle.net/11568/1099554
http://hdl.handle.net/11568/1099554
Autor:
Miguel A. Morales, Luke Shulenburger, Anouar Benali, Michel Caffarel, Fionn D. Malone, Paul R. C. Kent
Publikováno v:
Physical Review B: Condensed Matter and Materials Physics (1998-2015)
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2020, 102 (16), pp.161104. ⟨10.1103/PhysRevB.102.161104⟩
Physical Review B
Physical Review B, American Physical Society, 2020, 102 (16), ⟨10.1103/PhysRevB.102.161104⟩
Physical Review B: Condensed Matter and Materials Physics (1998-2015), American Physical Society, 2020, 102 (16), pp.161104. ⟨10.1103/PhysRevB.102.161104⟩
Physical Review B
Physical Review B, American Physical Society, 2020, 102 (16), ⟨10.1103/PhysRevB.102.161104⟩
Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and auxiliary-fi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fc13f311e9982aae405a8b44ebcb9d33
https://hal.archives-ouvertes.fr/hal-03022988
https://hal.archives-ouvertes.fr/hal-03022988
Autor:
Michel Caffarel
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2019, 151 (6), pp.064101. ⟨10.1063/1.5114703⟩
Journal of Chemical Physics, American Institute of Physics, 2019, 151 (6), pp.064101. ⟨10.1063/1.5114703⟩
A Monte Carlo method for evaluating multi-center two-electron-repulsion integrals over any type of orbitals (Slater, Sturmian, finite-range, numerical, etc.) is presented. The approach is based on a simple and universal (orbital-independent) gaussian
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::14f432d4b4adb7e6478c8f27c1af3ee5
http://arxiv.org/abs/1906.04515
http://arxiv.org/abs/1906.04515
Autor:
Kevin Gasperich, Anthony Scemama, Mickaël Véril, Julien Toulouse, Roland Assaraf, Michel Caffarel, Grégoire David, Thomas Applencourt, Anthony Ferté, Pierrette Barbaresco, Barthélémy Pradines, Julien Paquier, Yann Garniron, Pierre-François Loos, Nicolas Renon, Anouar Benali, Jean-Paul Malrieu, Emmanuel Giner, Peter Reinhardt
Publikováno v:
Journal of Chemical Theory and Computation
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
ResearcherID
Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
ResearcherID
Journal of Chemical Theory and Computation, 2019, 15 (6), pp.3591-3609. ⟨10.1021/acs.jctc.9b00176⟩
\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