Répertoire du corps professoral

Universal Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry
Programme: Subventions à la découverte SD (individuelles et d'équipe)
Organisme(s) subventionnaire(s): Conseil de recherches en sciences naturelles et génie Canada
Type de financement: Subvention
Établissement tête: Université Laval
Du 1 avril 2024 au 31 mars 2029

Jean-David Moisset, Doctorat en physique

Samuel Nadeau, Maîtrise en physique - avec mémoire

Marianne Kerleaux, Doctorat en chimie

Charles-Émile Fecteau, Doctorat en chimie

Encadrements terminés dans les 5 dernières années

Jean-David Moisset, Maîtrise en physique - avec mémoire

Mathieu Mainville, Doctorat en chimie

Publications des 5 dernières années

Connections between Richardson–Gaudin states, perfect-pairing, and pair coupled-cluster theory The Journal of Chemical Physics, 2025/12/21. Paul A. Johnson, Charles-Émile Fecteau, Samuel Nadeau, Mauricio Rodríguez-Mayorga, Pierre-François Loos. DOI 10.1063/5.0305612

Seniority-zero states are mean-field wavefunctions The Journal of Chemical Physics, 2025/10/14. Marco Martínez González, Daniel F. Calero-Osorio, Michelle Richer, Cassandra Masschelein, Shuoyang Wang, Paul A. Johnson, Stijn De Baerdemacker, Paul W. Ayers. DOI 10.1063/5.0296924

Richardson–Gaudin states of non-zero seniority. II. Single-reference treatment of strong correlation The Journal of Chemical Physics, 2025/08/28. Paul A. Johnson. DOI 10.1063/5.0284864

Richardson–Gaudin states of non-zero seniority: Matrix elements The Journal of Chemical Physics, 2025/04/07. Paul A. Johnson. DOI 10.1063/5.0257950

The Mechanism of the Cycloaddition of Substituted Ketenes to Cyclopentadiene Based on the Bent Bond/Antiperiplanar Hypothesis Orbital Model The Journal of Organic Chemistry, 2025/02/28. Mathis Lefebvre, Paul A. Johnson, Pierre Deslongchamps. DOI 10.1021/acs.joc.4c02083

Synthesis of fluorinated phenylene-alkoxybenzothiadiazole polymer (PDTBTBz-2Fanti) by DHAP Polymer Chemistry, 2025. William Dupont, Tristan Marcoux St-Pierre, Louis-Philippe Boivin, Mathieu Mainville, Mario Leclerc, Paul A. Johnson, David Gendron. DOI 10.1039/D5PY00957J

Nitro and nitritosilanes: do they and can they exist? Chemical Communications, 2025. Houari Dahmani, Louis-Philippe Poulin, Charles-Émile Fecteau, Lara Harter, Paul Andrew Johnson, Guillaume Bélanger-Chabot. DOI 10.1039/D5CC03923A

ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals The Journal of Chemical Physics, 2024/10/07. Valerii Chuiko, Addison D. S. Richards, Gabriela Sánchez-Díaz, Marco Martínez-González, Wesley Sanchez, Giovanni B. Da Rosa, Michelle Richer, Yilin Zhao, William Adams, Paul A. Johnson, Farnaz Heidar-Zadeh, Paul W. Ayers. DOI 10.1063/5.0219015

Synthesis and conformational analysis of pyran inter-halide analogues of ᴅ-talose Beilstein Journal of Organic Chemistry, 2024/09/27. Olivier Lessard, Mathilde Grosset-Magagne, Paul A Johnson, Denis Giguère. DOI 10.3762/bjoc.20.208

Beyond a Richardson–Gaudin Mean-Field: Slater–Condon Rules and Perturbation Theory The Journal of Physical Chemistry A, 2024/07/25. Paul A. Johnson. DOI 10.1021/acs.jpca.4c02857

Single Reference Treatment of Strongly Correlated H4 and H10 Isomers with Richardson–Gaudin States Journal of Chemical Theory and Computation, 2023/11/28. Paul Andrew Johnson, A. Eugene DePrince, III. DOI 10.1021/acs.jctc.3c00807

Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities The Journal of Chemical Physics, 2022/12/07. Alexandre Faribault, Claude Dimo, Jean-David Moisset, Paul A. Johnson. DOI 10.1063/5.0123911

Pertubative corrections for Hartree-Fock-like algebraic Bethe ansatz analogue Journal of Mathematical Chemistry, 2022/10. Jean-David Moisset, Laurie Carrier, Paul Andrew Johnson. DOI 10.1007/s10910-022-01385-0

Density matrices of seniority-zero geminal wavefunctions The Journal of Chemical Physics, 2022/06/07. Jean-David Moisset, Charles-Émile Fecteau, Paul A. Johnson. DOI 10.1063/5.0088602

Bivariational principle for an antisymmetrized product of nonorthogonal geminals appropriate for strong electron correlation Computational and Theoretical Chemistry, 2022/06. DOI 10.1016/j.comptc.2022.113718

Near-exact treatment of seniority-zero ground and excited states with a Richardson–Gaudin mean-field The Journal of Chemical Physics, 2022/05/21. Charles-Émile Fecteau, Samuel Cloutier, Jean-David Moisset, Jérémy Boulay, Patrick Bultinck, Alexandre Faribault, Paul A. Johnson. DOI 10.1063/5.0091338

Fundamental curiosity of multivicinal inter-halide stereocenters Organic Chemistry Frontiers, 2022. Olivier Lessard, Danny Lainé, Charles-Émile Fecteau, Paul A. Johnson, Denis Giguère. DOI 10.1039/D2QO01433E

Theoretical Insights into Optoelectronic Properties of Non-Fullerene Acceptors for the Design of Organic Photovoltaics ACS Applied Energy Materials, 2021/10/25. Mathieu Mainville, Ryan Ambrose, Daniel Fillion, Ian G. Hill, Mario Leclerc, Paul A. Johnson. DOI 10.1021/acsaem.1c01994

Transition density matrices of Richardson–Gaudin states The Journal of Chemical Physics, 2021/03/28. Paul A. Johnson, Hubert Fortin, Samuel Cloutier, Charles-Émile Fecteau. DOI 10.1063/5.0041051

Richardson-Gaudin geminal wavefunctions in a Slater determinant basis Journal of Mathematical Chemistry, 2021/01/25. Charles-Émile Fecteau, Frédéric Berthiaume, Meriem Khalfoun, Paul Andrew Johnson. DOI 10.1007/s10910-020-01197-0