17 citations · 36 across the 5 of their papers we have counts for
5 papers
Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures
Tong Jiang, Moritz K. A. Baumgarten, Pierre-François Loos +6
ipie is a Python-based auxiliary-field quantum Monte Carlo (AFQMC) package that has undergone substantial improvements since its initial release [J. Chem. Theory Comput., 2023, 19(…
Go Green: Selected Configuration Interaction as a More Sustainable Alternative for High Accuracy
Pierre-François Loos, Yann Damour, Abdallah Ammar +3
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybr…
Can Handle Multireference Systems?
Abdallah Ammar, Antoine Marie, Mauricio Rodríguez-Mayorga +2
Due to the infinite summation of bubble diagrams, the approximation of Green's function perturbation theory has proven particularly effective in the weak correlation regime, w…
The Approximation: A Quantum Chemistry Perspective
Antoine Marie, Abdallah Ammar, Pierre-François Loos
We provide an in-depth examination of the approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm…
QCMATH: Mathematica modules for electronic structure calculations
Enzo Monino, Antoine Marie, Pierre-François Loos
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and avai…