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physics.chem-ph2024
Singlet Geminal Wavefunctions
Paul A. Johnson, Jean-David Moisset, Marianne Gratton +8
Wavefunction forms based on products of electron pairs are usually constructed as closed-shell singlets, which is insufficient when the molecular state has a nonzero spin or when t…
physics.chem-ph2020
Richardson-Gaudin mean-field for strong correlation in quantum chemistry
P. A. Johnson, C. -É. Fecteau, F. Berthiaume +8
Ground state eigenvectors of the reduced Bardeen-Cooper-Schrieffer Hamiltonian are employed as a wavefunction ansatz to model strong electron correlation in quantum chemistry. This…