72 citations · 268 across the 13 of their papers we have counts for
13 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…
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…
Reference Vertical Excitation Energies for Transition Metal Compounds
Denis Jacquemin, Fábris Kossoski, Franck Gam +2
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{Véril \textit{et al.}, \textit{W…
Seniority and Hierarchy Configuration Interaction for Radicals and Excited States
Fábris Kossoski, Pierre-François Loos
Hierarchy configuration interaction (hCI) has been recently introduced as an alternative configuration interaction (CI) route combining excitation degree and seniority number, whic…
Ground- and Excited-State Dipole Moments and Oscillator Strengths of Full Configuration Interaction Quality
Yann Damour, Raúl Quintero-Monsebaiz, Michel Caffarel +4
We report ground- and excited-state dipole moments and oscillator strengths (computed in different ``gauges'' or representations) of full configuration interaction (FCI) quality us…
State-Specific Configuration Interaction for Excited States
Fábris Kossoski, Pierre-François Loos
We introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction (CI), \alert{which is a particular realizat…
Hierarchy Configuration Interaction: Combining Seniority Number and Excitation Degree
Fábris Kossoski, Yann Damour, Pierre-François Loos
We propose a novel partitioning of the Hilbert space, hierarchy configuration interaction (hCI), where the excitation degree (with respect to a given reference determinant) and the…
Accurate full configuration interaction correlation energy estimates for five- and six-membered rings
Yann Damour, Mickaël Véril, Fábris Kossoski +4
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of…
Variational coupled cluster for ground and excited states
Antoine Marie, Fábris Kossoski, Pierre-François Loos
In single-reference coupled-cluster (CC) methods, one has to solve a set of non-linear polynomial equations in order to determine the so-called amplitudes which are then used to co…
Excited States From State Specific Orbital Optimized Pair Coupled Cluster
Fábris Kossoski, Antoine Marie, Anthony Scemama +2
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides groun…