82 citations · 158 across the 6 of their papers we have counts for
4 papers · 1 filter
Reducing the time-step errors in diffusion Monte Carlo
Tyler A. Anderson, Manolo C. Per, C. J. Umrigar
We modify the reweighting factor of the projector used in diffusion Monte Carlo to reduce the time-step error of the total energy. Further, we present a reweighting scheme that has…
Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections
Yuan Yao, Emmanuel Giner, Tyler A. Anderson +2
The semistochastic heat-bath configuration interaction (SHCI) method is a selected configuration interaction plus perturbation theory method that has provided near-full configurati…
Approaching Chemical Accuracy with Quantum Monte Carlo
F. R. Petruzielo, Julien Toulouse, C. J. Umrigar
A quantum Monte Carlo study of the atomization energies for the G2 set of molecules is presented. Basis size dependence of diffusion Monte Carlo atomization energies is studied wit…
Quantum Monte Carlo with Jastrow-valence-bond wave functions
Benoît Braïda, Julien Toulouse, Michel Caffarel +1
We consider the use in quantum Monte Carlo calculations of two types of valence bond wave functions based on strictly localized active orbitals, namely valence bond self-consistent…