48 citations · 163 across the 11 of their papers we have counts for
11 papers
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
Yichi Zhang, Ankit Mahajan, Yann Damour +1
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as for local energy evaluation by treating the Coupled Cluster S…
Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
Eirik F. Kjønstad, Yann Damour, Sandeep Sharma +1
We extend the use of coupled cluster (CC) trial states in the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method beyond single and double excitations to include both trip…
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
Jakub Širůček, Boris Le Guennic, Yann Damour +2
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interacti…
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…
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…
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…
The performance of CIPSI on the ground state electronic energy of benzene
Pierre-François Loos, Yann Damour, Anthony Scemama
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively}…