29 citations · 29 across the 1 of their papers we have counts for
3 papers
Tailoring CIPSI expansions for QMC calculations of electronic excitations: the case study of thiophene
Monika Dash, Saverio Moroni, Claudia Filippi +1
The perturbatively selected configuration interaction scheme (CIPSI) is particularly effective in constructing determinantal expansions for quantum Monte Carlo (QMC) simulations wi…
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…
Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo
Monika Dash, Saverio Moroni, Anthony Scemama +1
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties…