Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …

Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …

The random-phase approximation (RPA) as an approach for computing the electronic
correlation energy is reviewed. After a brief account of its basic concept and historical …

We present the results of Gaussian-based ground-state and excited-state equation-of-
motion coupled-cluster theory with single and double excitations for three-dimensional …

Coupled-cluster theory has revolutionized quantum chemistry. It has provided the framework
to effectively solve the problem of electron correlation, the main focus of the field for over 60 …

Recent advances in equivariant graph neural networks (GNNs) have made deep learning
amenable to develo** fast surrogate models to expensive ab initio quantum mechanics …

We describe state of the art methods for the calculation of electronic excitations in solids and
molecules, based on many body perturbation theory, and we discuss some applications of …

We present an implementation of the canonical formulation of second-order Møller–Plesset
(MP2) perturbation theory within the projector-augmented-wave method under periodic …

A computational technique for solving the MP2 equations for periodic systems using a local-
correlation approach and implemented in the CRYSCOR code is presented. The Hartree …

In this work, we present a detailed comparison between wave-function-based and
particle/hole techniques for the prediction of band gap energies of semiconductors. We …