Zobrazeno 1 - 7 of 7 pro vyhledávání: '"Yann Damour"'
1
Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree
Autor: Fábris Kossoski, Yann Damour, Pierre-François Loos
Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, 2022, 13 (19), pp.4342-4349. ⟨10.1021/acs.jpclett.2c00730⟩
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the seniority number (i.e., the number of unpaired electrons) are combine
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6e0c81355df1c38f2eea63e1956646b1
https://hal.science/hal-03607673/document
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2
Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality
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⟩
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
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3
Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
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⟩
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: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0902dc20d7ec75a6b5b0c6aaa1365b91
https://pubmed.ncbi.nlm.nih.gov/34624964
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4
SnCN 2 : A Carbodiimide with an Innovative Approach for Energy Storage Systems and Phosphors in Modern LED Technology
Autor: Ilia Ponomarev, Liuda Mereacre, Cordula Braun, Adam Slabon, Yann Damour, Jean-François Halet, Sylvio Indris, Zheng Chen, Weibo Hua, Xavier Rocquefelte, Tobias Stürzer, Peter Kroll
Publikováno v: ChemElectroChem 7(22), 4550-4561 (2020). doi:10.1002/celc.202000765
ChemElectroChem
ChemElectroChem, Weinheim : Wiley-VCH, 2020, 7 (22), pp.4550-4561. ⟨10.1002/celc.202000765⟩
ChemElectroChem, 2020, 7 (22), pp.4550-4561. ⟨10.1002/celc.202000765⟩
ChemElectroChem (2020). doi:10.1002/celc.202000765
Published by Wiley-VCH, Weinheim
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d6fc7d1a775fb84ffbe00ba01b79411
https://publications.rwth-aachen.de/record/805026
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7
The performance of CIPSI on the ground state electronic energy of benzene
Autor: Anthony Scemama, Pierre-François Loos, Yann Damour
Publikováno v: Journal of Chemical Physics
Journal of Chemical Physics, American Institute of Physics, 2020, 153 (17), pp.176101. ⟨10.1063/5.0027617⟩
Journal of Chemical Physics, 2020, 153 (17), pp.176101. ⟨10.1063/5.0027617⟩
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core correlation energy
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::55a08e3e2bb0d2aebd6d3e46a6c272e1
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