3 papers
quant-ph2025
Optimizing and benchmarking the computation of the permanent of general matrices
Cassandra Masschelein, Michelle Richer, Paul W. Ayers
Evaluating the permanent of a matrix is a fundamental computation that emerges in many domains, including traditional fields like computational complexity theory, graph theory, man…
physics.chem-ph2025
A new family of seniority-restricted coupled cluster methods
Ramón Alain Miranda-Quintana, Rugwed Lokhande, Carlos E. V. de Moura +2
We introduce a novel class of coupled cluster (CC) methods that leverage the seniority concept to enhance efficiency and accuracy in electronic structure calculations. While existi…
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…