P y SCF is a Python-based general-purpose electronic structure platform that supports first-
principles simulations of molecules and solids as well as accelerates the development of …

Algebraic diagrammatic construction (ADC) schemes represent a family of ab initio methods
for the calculation of excited electronic states and electron-detached and-attached states. All …

Dyson orbitals, their electron-binding energies, and probability factors provide descriptions
of electrons in molecules that are experimentally verifiable and that generalize qualitatively …

We present a machine learning (ML) framework for predicting Green's functions of molecular
systems, from which photoemission spectra and quasiparticle energies at quantum many …

We describe the relationship between the GW approximation and various equation-of-
motion (EOM) coupled-cluster (CC) theories. We demonstrate the exact equivalence of the G …

A new generation of ab initio electron-propagator self-energies recently superseded its
antecedents' accuracy and computational efficiency in calculating vertical ionization …

Ab initio electron propagator (EP) methods that are free of adjustable parameters in their self-
energy formulae and in the generation of their orbital bases have been applied to the …

A new generation of diagonal self-energy approximations in ab initio electron propagator
theory for the calculation of electron removal energies of molecules and molecular ions has …

Charged excitations are electronic transitions that involve a change in the total charge of a
molecule or material. Understanding the properties and reactivity of charged species …

We investigate the capability of several variants of the second-order approximate coupled-
cluster singles and doubles (CC2) method to describe dipole-bound, quadrupole-bound …