263 citations · 1.2k across the 27 of their papers we have counts for
16 papers · 1 filter
Bivariational Principle for an Antisymmetrized Product of Nonorthogonal Geminals Appropriate for Strong Electron Correlation
Paul A. Johnson, Paul W. Ayers, Stijn De Baerdemacker +2
We develop a bivariational principle for an antisymmetric product of nonorthogonal geminals. Special cases reduce to the antisymmetric product of strongly-orthogonal geminals (APSG…
Fanpy: A Python Library for Prototyping Multideterminant Methods in Ab Initio Quantum Chemistry
Taewon David Kim, Michael Richer, Gabriela Sánchez-Díaz +4
Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use…
Flexible ansatz for N-body Configuration Interaction
Taewon David Kim, Ramón Alain Miranda-Quintana, Michael Richer +1
We present a Flexible Ansatz for N-body Configuration Interaction (FANCI) that includes any multideterminant wavefunction. This ansatz is a generalization of the Configuration Inte…
CRAHCN-O: A Consistent Reduced Atmospheric Hybrid Chemical Network Oxygen Extension for Hydrogen Cyanide and Formaldehyde Chemistry in CO2-, N2-, H2O-, CH4-, and H2-Dominated Atmospheres
Ben K. D. Pearce, Paul W. Ayers, Ralph E. Pudritz
Hydrogen cyanide (HCN) and formaldehyde (H2CO) are key precursors to biomolecules such as nucleobases and amino acids in planetary atmospheres; However, many reactions which produc…
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…
Smooth models for the Coulomb potential
Cristina E. González-Espinoza, Paul. W Ayers, Jacek Karwowski +1
Smooth model potentials with parameters selected to reproduce the spectrum of one-electron atoms are used to approximate the singular Coulomb potential. Even when the potentials do…