Digital quantum computers provide a computational framework for solving the Schrödinger
equation for a variety of many‐particle systems. Quantum computing algorithms for the …

Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

Psi4 is an ab initio electronic structure program providing methods such as Hartree–Fock,
density functional theory, configuration interaction, and coupled-cluster theory. The 1.1 …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …

The “chain of spheres”(COS) algorithm, as part of the RIJCOSX SCF procedure,
approximates the exchange term by performing analytic integration with respect to the …

In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …

Some of the new unique features of the MOLCAS quantum chemistry package version 7 are
presented in this report. In particular, the Cholesky decomposition method applied to some …

More than 20 years ago, we published in Chemical ReViews a paper entitled
“Intermolecular Interactions between Medium-Sized Systems. Nonempirical and Empirical …