49 citations · 98 across the 7 of their papers we have counts for
13 papers · 1 filter
Optimization of large determinant expansions in quantum Monte Carlo
Abdallah Ammar, Emmanuel Giner, Anthony Scemama
We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the…
Basis-set correction for coupled-cluster estimation of dipole moments
Diata Traore, Julien Toulouse, Emmanuel Giner
The present work proposes an approach to obtain a basis-set correction based on density-functional theory (DFT) for the computation of molecular properties in wave-function theory…
Taming the fixed-node error in diffusion Monte Carlo via range separation
Anthony Scemama, Emmanuel Giner, Anouar Benali +1
By combining density-functional theory (DFT) and wave function theory (WFT) via the range separation (RS) of the interelectronic Coulomb operator, we obtain accurate fixed-node dif…
Almost exact energies for the Gaussian-2 set with the semistochastic heat-bath configuration interaction method
Yuan Yao, Emmanuel Giner, Junhao Li +2
The recently developed semistochastic heat-bath configuration interaction (SHCI) method is a systematically improvable selected configuration interaction plus perturbation theory m…
Relativistic short-range exchange energy functionals beyond the local-density approximation
Julien Paquier, Emmanuel Giner, Julien Toulouse
We develop relativistic short-range exchange energy functionals for four-component relativistic range-separated density-functional theory using a Dirac-Coulomb Hamiltonian in the n…
A basis-set error correction based on density-functional theory for strongly correlated molecular systems
Emmanuel Giner, Anthony Scemama, Pierre-François Loos +1
We extend to strongly correlated molecular systems the recently introduced basis-set incompleteness correction based on density-functional theory (DFT) [E. Giner et al., J. Chem. P…