49 citations · 98 across the 7 of their papers we have counts for
3 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…
Performance of a one-parameter correlation factor for transcorrelation: the Li-Ne total energies and ionization potentials
Werner Dobrautz, Aron J. Cohen, Ali Alavi +1
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems invo…