160 citations · 374 across the 24 of their papers we have counts for
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A Density-Based Basis-Set Incompleteness Correction for GW Methods
Pierre-François Loos, Barthélémy Pradines, Anthony Scemama +2
Similar to other electron correlation methods, many-body perturbation theory methods based on Green functions, such as the so-called approximation, suffer from the usual slow…
Chemically Accurate Excitation Energies With Small Basis Sets
Emmanuel Giner, Anthony Scemama, Julien Toulouse +1
By combining extrapolated selected configuration interaction (sCI) energies obtained with the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algo…
Excited states with selected CI-QMC: chemically accurate excitation energies and geometries
Monika Dash, Jonas Feldt, Saverio Moroni +2
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, for…
A Density-Based Basis-Set Correction For Wave Function Theory
Pierre-François Loos, Bathélemy Pradines, Anthony Scemama +2
We report a universal density-based basis-set incompleteness correction that can be applied to any wave function method. The present correction, which appropriately vanishes in the…
Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo
Anthony Scemama, Michel Caffarel, Anouar Benali +2
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemist…
Self-Consistent Electron-Nucleus Cusp Correction for Molecular Orbitals
Pierre-François Loos, Anthony Scemama, Michel Caffarel
We describe a method for imposing the correct electron-nucleus (e-n) cusp in molecular orbitals expanded as a linear combination of (cuspless) Gaussian basis functions. Enforcing t…