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 …

Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …

This review provides a detailed account of density functional theory (DFT) and its application
to the calculation of molecular properties of inorganic compounds. After introducing some …

Benzene is the emblematic example of an aromatic molecule, and the problem of its
structure has given rise to a chemical serial story running over several decades. The …

This work reports the evaluation of several theoretical approaches to the zero-field splitting
(ZFS) in transition metal complexes. The experimentally well-known complex [Mn (acac) 3] is …

A novel restricted-open-shell configuration interaction with singles (ROCIS) approach for the
calculation of transition metal L-edge X-ray absorption spectra is introduced. In this method …

A multireference configuration interaction (MR-CI) based method (S pectroscopy OR iented
CI, SORCI) is proposed to calculate energy differences between several electronic states of …

We present a self-consistent field (SCF) approach within the adaptive derivative-assembled
problem-tailored ansatz variational quantum eigensolver (ADAPT-VQE) framework for …

In this work, we demonstrate how to efficiently compute the one-and two-body reduced
density matrices within the spin-adapted full configuration interaction quantum Monte Carlo …

We present a study concerning the effect of the on site dd Coulomb interaction energy U on
the band-gap states of nonstoichiometric rutile (110) Ti O 2 surface. As well known, the …