378 citations · 2.5k across the 43 of their papers we have counts for
43 papers
Self-Healing Diffusion Monte Carlo applied to a simple fermionic model: A critical assessment of the method
Michel Caffarel, Manon Pinar, Anthony Scemama
We investigate the Self-Healing Diffusion Monte Carlo (SHDMC) method using a one-dimensional model with periodic boundary conditions. An inversion symmetry is introduced to mimic t…
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…
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…
Diffusion Monte Carlo using domains in configuration space
Roland Assaraf, Emmanuel Giner, Vijay Gopal Chilkuri +3
The sampling of the configuration space in diffusion Monte Carlo (DMC) is done using walkers moving randomly. In a previous work on the Hubbard model [\href{https://doi.org/10.1103…
A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities
Haihan Zhou, Anthony Scemama, Guangming Wang +4
We study beryllium dihydride (BeH) and acetylene (CH) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototy…
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…