4 papers
Complex Absorbing Potential Green's Function Methods for Resonances
Loris Burth, Fábris Kossoski, Pierre-François Loos
The complex absorbing potential (CAP) formalism has been successfully employed in various wavefunction-based methods to study electronic resonance states. In contrast, Green's func…
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,…
Reference Energies for Double Excitations: Improvement and Extension
Fábris Kossoski, Martial Boggio-Pasqua, Pierre-François Loos +1
In the realm of photochemistry, the significance of double excitations (also known as doubly-excited states), where two electrons are concurrently elevated to higher energy levels,…
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…