In the past two decades, the density matrix renormalization group (DMRG) has emerged as
an innovative new method in quantum chemistry relying on a theoretical framework very …

In this work, we present an overview of the phaseless auxiliary-field quantum Monte Carlo
(ph-AFQMC) approach from a computational quantum chemistry perspective and present a …

Predicting the electronic structure and properties of molecular systems that display strong
electron correlation effects continues to remain a fundamental theoretical challenge. This …

A factorization of the matrix elements of the Dyall Hamiltonian in N-electron valence state
perturbation theory allowing their evaluation with a computational effort comparable to the …

The full configuration interaction (FCI) method is only applicable to small molecules with few
electrons in moderate size basis sets. One of the main alternatives to obtain approximate …

An effective fractional-spin correction is developed to describe static/strong correlation in
density functional theory. Combined with the fractional-charge correction from recently …

Forte is an open-source library specialized in multireference electronic structure theories for
molecular systems and the rapid prototy** of new methods. This paper gives an overview …

In this work, we investigate the possibility of improving multireference-driven coupled cluster
(CC) approaches with an algorithm that iteratively combines complete active space (CAS) …

Molecules containing 3d transition metals (TMs) are usually associated with versatile
reactivity, partly due to their complicated electronic structures involving multiple close‐lying …

We present a scalable single-particle framework to treat electronic correlation in molecules
and materials motivated by Green's function theory. We derive a size-extensive Brillouin …