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 …

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 …

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 …

We present an implementation and benchmark of new approximations in multireference
algebraic diagrammatic construction theory for simulations of neutral electronic excitations …

The ionization potential (IP) is an important parameter providing essential insights into the
reactivity of chemical systems. IPs are also crucial for designing, optimizing, and …

The performance of several methods for the calculation of vertical ionization potentials (IPs)
or, more generally, electron-detachment energies based on unitary coupled-cluster (UCC) …

We present a new theoretical approach for the simulations of X-ray photoelectron spectra of
strongly correlated molecular systems that combines multireference algebraic diagrammatic …

The electron-detachment energy is measured by the ionization potential (IP). As a result, it is
a fundamental, observable and important molecular electronic signature in photoelectron …

An efficient implementation of the quadratic unitary coupled-cluster singles and doubles
(qUCCSD) scheme for calculations of electronic ground and excited states using an …