48 citations · 163 across the 11 of their papers we have counts for
4 papers · 1 filter
Selected Configuration Interaction for Resonances
Yann Damour, Anthony Scemama, Fábris Kossoski +1
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However,…
Stochastically accelerated perturbative triples correction in coupled cluster calculations
Yann Damour, Alejandro Gallo, Anthony Scemama
We introduce a novel algorithm that leverages stochastic sampling techniques to compute the perturbative triples correction in the coupled-cluster (CC) framework. By combining elem…
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…
State-Specific Coupled-Cluster Methods for Excited States
Yann Damour, Anthony Scemama, Denis Jacquemin +2
We reexamine CCSD, a state-specific coupled-cluster (CC) with single and double excitations (CCSD) approach that targets excited states through the utilization of non-Aufbau det…