In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …

This study evaluates the precision of widely recognized quantum chemical methodologies,
CCSD (T), DLPNO–CCSD (T), and localized ph-AFQMC, for determining the …

It is the ultimate goal of this work to foster synergy between quantum chemistry and the
flourishing field of quantum information theory. For this, we first translate quantum …

We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to
perform highly accurate electronic structure calculations using configuration interaction …

Generalized Hartree–Fock (GHF) is a long-established electronic structure method that can
lower the energy (compared to spin-restricted variants) by breaking physical wave function …

Computational chemistry and materials science aim to explain and predict the behavior of
chemical systems using computational models. To achieve this goal, we require a method …